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2H-Chromene

Athanor · official

C9H8O · 132.16 g/mol

Also called 2H-1-benzopyran, chromene, benzopyran

Rings
Open in Athanor
The structure of 2H-Chromene
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
2H-chromene
Synonyms
2H-1-benzopyran, chromene, benzopyran
+ 38 more

Benzopyran, Benzopyrans, RefChem:916951, CHEBI:22727, 2H-1-BENZOPYRAN, 1,2-Benzopyran, 3-Chromene, delta-3-Chromene, 1,2-Chromene, MFCD01662267, 7U3W6XRV5U, BRN 0109871, UNII-7U3W6XRV5U, chrom-3-ene, 2H-benzo[b]pyran, SCHEMBL9208, SCHEMBL16179, 5-17-02-00019 (Beilstein Handbook Reference), SCHEMBL105429, SCHEMBL113453, SCHEMBL276211, SCHEMBL276691, SCHEMBL276860, SCHEMBL277103, SCHEMBL277112, SCHEMBL996383, SCHEMBL1450899, SCHEMBL6889575, 1,2-BENZOPYRAN [MI], SCHEMBL12817482, SCHEMBL15062465, SCHEMBL15062724, SCHEMBL21457851, SCHEMBL29364609, CHEBI:35601, DTXSID80180051, AAA25404, AKOS004907959

Molecular formula
C9H8O
Empirical formula
C9H8O
Molecular weight
132.16 g/mol
Exact mass
132.05751
CAS number
254-04-6
PubChem CID
9211
Canonical SMILES
C1C=CC2=CC=CC=C2O1
Isomeric SMILES
C1C=CC2=CC=CC=C2O1
InChI
InChI=1S/C9H8O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-6H,7H2
InChIKey
KYNSBQPICQTCGU-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
10
Rings
2
Aromatic rings
1
Fraction sp³ carbons (Fsp3)
0.11
H-bond donors
0
H-bond acceptors
1
Rotatable bonds
0
TPSA (Ų)
9.2
Formal charge
0
XLogP3
2.3 PubChem
Complexity
140 PubChem
Stereocenters
None
Double-bond geometry
None specified
Point group
Cs of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C81.79%
  • H6.10%
  • O12.11%

Isotope pattern

100%132.0589.9%133.061134.064

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
2.09 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-2.42 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
2.38 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 132.16
  • log P ≤ 5 (Crippen): 2.09
  • H-bond donors ≤ 5: 0
  • 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

No GHS hazard classification was found in the sources.

Safety data sheets on the supplier’s page: abcr GmbH, CATO Research Chemicals Inc., Matrix Scientific.

Always read the supplier’s safety data sheet before working with it.

Spectra

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. [1]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
  2. [2]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  3. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  4. ·Literature on PubChem

Data last updated 2026-10-14.