Imidazolidinone
Athanor · official
C3H6N2O · 86.09 g/mol
IUPAC name: imidazolidin-2-one
Also called ethyleneurea, 2-imidazolidone
WarningCauses serious eye irritation · Suspected of damaging fertility or the unborn child · May causes damage to organs through prolonged or repeated exposureNames and identifiers
- IUPAC name
- imidazolidin-2-one
- Synonyms
- ethyleneurea, 2-imidazolidone, 2-Imidazolidone
+ 37 more
imidazolidin-2-one, 2-Imidazolidinone, ETHYLENEUREA, Ethylene urea, 2-Oxoimidazolidine, 1,3-Ethyleneurea, Monoethyleneurea, 2-Oxomidazolidine, SD 6073, Urea, N,N'-(1,2-ethanediyl)-, DTXSID0020602, NSC-21314, DTXCID20602, 2K48456N55, CHEBI:37001, RefChem:596753, CHEBI:55370, 204-436-4, N,N'-Ethyleneurea, Imidazolid-2-one, 2-imidazolidinon, Urea, 1,3-ethylene-, NSC 21314, 2-Imidazolidone, 96%, MFCD00005257, Urea,3-ethylene-, WLN: T5MVMTJ, Urea,N'-(1,2-ethanediyl)-, imidazolidone, Clonidine Impurity 6, HSDB 4021, EINECS 204-436-4, 2-imidazolinone, AI3-22151, imidazolin-2-one, mancozeb TP2, UNII-2K48456N55
- Molecular formula
- C3H6N2O
- Empirical formula
- C3H6N2O
- Molecular weight
- 86.09 g/mol
- Exact mass
- 86.04801
- CAS number
- 120-93-4
- PubChem CID
- 8453
- Canonical SMILES
- C1CNC(=O)N1
- Isomeric SMILES
- C1CNC(=O)N1
- InChI
- InChI=1S/C3H6N2O/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)
- InChIKey
- YAMHXTCMCPHKLN-UHFFFAOYSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Physical properties
- Appearance
- CBI; Liquid[1]
2 values
From EPA Chemical Data Reporting (CDR), the most authoritative source here.
Value As written Source –shown CBI; Liquid [1] EPA Chemical Data Reporting (CDR) – WHITE LUMPY POWDER [2] Hazardous Substances Data Bank (HSDB)cites Hawley, G.G. The Condensed Chemical Dictionary. 9th ed. New York: Van Nostrand Reinhold Co., 1977., p. 362
Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.
Calculated
- Heavy atoms
- 6
- Rings
- 1
- Aromatic rings
- 0
- Fraction sp³ carbons (Fsp3)
- 0.67
- H-bond donors
- 2
- H-bond acceptors
- 1
- Rotatable bonds
- 0
- TPSA (Ų)
- 41.1
- Formal charge
- 0
- XLogP3
- -1.3 PubChem
- Complexity
- 63 PubChem
- Stereocenters
- None
- Double-bond geometry
- None specified
- Point group
- C2 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)
Elemental analysis
- C41.85%
- H7.02%
- N32.54%
- O18.58%
Isotope pattern
Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.
Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.
Predicted
- log P
- -0.7 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- 0.07 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 3.22 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 86.09
- log P ≤ 5 (Crippen): -0.7
- H-bond donors ≤ 5: 2
- H-bond acceptors ≤ 10: 1
Passes all four rules.
¹³C NMR shifts, predicted
Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.
Safety
Warning
Most widely reported: 857 company reports to ECHA. Source [3].
- Harmful or irritant
- Health hazard
- H319Causes serious eye irritation (99.9% of reports)
- H361Suspected of damaging fertility or the unborn child (13% of reports)
- H373May causes damage to organs through prolonged or repeated exposure (24.3% of reports)
Precautionary statements: P203, P260, P264+P265, P280, P305+P351+P338, P318, P319, P337+P317, P405, P501
View all classifications (2)
- [3] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 0.1% (1 of 857) of reports.
- [3] European Chemicals Agency (ECHA) · 857 reports · WarningH319, H361, H373
Safety data sheets on the supplier’s page: SynHet - Synthetic Heterocycles, Activate Scientific, Ambeed.
Always read the supplier’s safety data sheet before working with it.
Spectra
- NMRHazardous Substances Data Bank (HSDB) · NMRShiftDB
- 1H NMRSpectraBase (Varian A-60)
- 13C NMRSpectraBase
- GC-MSMassBank of North America (MoNA) (Electron Impact (EI) · positive) · NIST Mass Spectrometry Data Center · NIST Mass Spectrometry Data Center · NIST Mass Spectrometry Data Center · NIST Mass Spectrometry Data Center · SpectraBase (311A)
- Other MSHazardous Substances Data Bank (HSDB)
- IRHazardous Substances Data Bank (HSDB)
- FTIRSpectraBase (Bruker IFS 85 · KBr-Pellet)
- ATR-IRSpectraBase
- Vapor Phase IRSpectraBase (DIGILAB FTS-14 · Vapor Phase)
- RamanSpectraBase
Experimental spectra held by these sources; each link opens the source's own record.
Literature
Reading PubChem, OpenAlex and GSRS…
Bioactivity
Reading ChEMBL…
References
- [1]EPA Chemical Data Reporting (CDR) · Public domain (US EPA) · via PubChem · retrieved 2026-10-14
- [2]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
- [3]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
- [4]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
- [5]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- [6]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
- [7]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
- ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
- ·Literature on PubChem
Data last updated 2026-10-14.