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Isoquinoline

Athanor · official

C9H7N · 129.16 g/mol

Also called 2-benzazine, benzo[c]pyridine, leucoline, 2-azanaphthalene

Rings
Open in Athanor
The structure of Isoquinoline
Drawn from its SMILES with RDKit
Acute toxicityHarmful or irritantDangerToxic in contact with skin · Causes skin irritation · Causes serious eye irritation

Names and identifiers

IUPAC name
isoquinoline
Synonyms
2-benzazine, benzo[c]pyridine, leucoline
+ 38 more

2-azanaphthalene, 2-Benzazine, 2-Azanaphthalene, Leucoline, beta-Quinoline, Isochinolin, Benzo[c]pyridine, 3,4-Benzopyridine, Benzo(c)pyridine, FEMA No. 2978, DTXSID2047644, JGX76Y85M6, NSC-3395, DTXCID0027644, CHEBI:16092, RefChem:792283, 204-341-8, 7-methoxy-1,6-dimethylisoquinoline-5,8-dione, 2-Benzanine, .beta.-Quinoline, Isoquinoline-5,8-D2, NSC 3395, ISQ, Isochinolin [Czech], CCRIS 5752, EINECS 204-341-8, MFCD00006898, isochinoline, isoquinolin, UNII-JGX76Y85M6, beta -quinoline, AI3-10035, 2-Azanaphthalene; 2-Benzazine; Benzo[c]pyridine; Benzopyridine; NSC 3395; ss-Quinoline, Isoquinoline, tech, Isoquinoline, 97%, Fasudil Impurity 51, Isoquinoline (Standard), ISOQUINOLINE [MI]

Molecular formula
C9H7N
Empirical formula
C9H7N
Molecular weight
129.16 g/mol
Exact mass
129.05785
CAS number
119-65-3
PubChem CID
8405
Canonical SMILES
C1=CC=C2C=NC=CC2=C1
Isomeric SMILES
C1=CC=C2C=NC=CC2=C1
InChI
InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H
InChIKey
AWJUIBRHMBBTKR-UHFFFAOYSA-N
Molfile

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

Physical properties

Appearance
Liquid[1]

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
10
Rings
2
Aromatic rings
2
Fraction sp³ carbons (Fsp3)
0
H-bond donors
0
H-bond acceptors
1
Rotatable bonds
0
TPSA (Ų)
12.9
Formal charge
0
XLogP3
2.1 PubChem
Complexity
111 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

  • C83.69%
  • H5.46%
  • N10.84%

Isotope pattern

100%129.05810%130.061131.064

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
2.23 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-2.79 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
1.54 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 129.16
  • log P ≤ 5 (Crippen): 2.23
  • 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

Danger

Most widely reported: 1,677 company reports to ECHA. Source [2].

  • Acute toxicity
  • Harmful or irritant
  • H311Toxic in contact with skin (99.6% of reports)
  • H315Causes skin irritation (93.4% of reports)
  • H319Causes serious eye irritation (93.4% of reports)

Precautionary statements: P262, P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P405, P501

View all classifications (2)
  • [2] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1677) of reports.
  • [2] European Chemicals Agency (ECHA) · 1,677 reports · DangerH311, H315, H319

Safety data sheets on the supplier’s page: 10X CHEM, VladaChem, Clinivex.

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]EPA Chemical Data Reporting (CDR) · Public domain (US EPA) · via PubChem · retrieved 2026-10-14
  2. [2]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  3. [3]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  5. [5]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
  6. [6]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  7. [7]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  8. [8]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  9. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  10. ·Literature on PubChem

Data last updated 2026-10-14.