3-oxo-2H-isoquinoline-8-carbonitrile

C10H6N2O — CID 67521265

IUPAC3-oxo-2H-isoquinoline-8-carbonitrile
SMILESN#Cc1cccc2cc(=O)[nH]cc12
InChIInChI=1S/C10H6N2O/c11-5-8-3-1-2-7-4-10(13)12-6-9(7)8/h1-4,6H,(H,12,13)
InChIKeyRVZLKUMTAUGENW-UHFFFAOYSA-N
MW170.17 g/mol
LogP1.40
Rot. Bonds

About 3-oxo-2H-isoquinoline-8-carbonitrile

3-oxo-2H-isoquinoline-8-carbonitrile (PubChem CID 67521265) has the molecular formula C10H6N2O and a molecular weight of 170.17 g/mol. Its IUPAC name is 3-oxo-2H-isoquinoline-8-carbonitrile.

Molecular Properties

Compound Name3-oxo-2H-isoquinoline-8-carbonitrile
PubChem CID67521265
Molecular FormulaC10H6N2O
Molecular Weight170.17 g/mol
Exact Mass170.05
IUPAC Name3-oxo-2H-isoquinoline-8-carbonitrile
SMILESN#Cc1cccc2cc(=O)[nH]cc12
InChIInChI=1S/C10H6N2O/c11-5-8-3-1-2-7-4-10(13)12-6-9(7)8/h1-4,6H,(H,12,13)
InChIKeyRVZLKUMTAUGENW-UHFFFAOYSA-N
XLogP1.40
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Hydroxyisonicotinonitrile
CID 2761051
3-Hydroxyisoquinoline
CID 2736554
3-Oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile
CID 12197586
6-Hydroxynicotinonitrile
CID 7062197
7-Methyl-2,3-dihydroisoquinolin-3-one
CID 21541258
3-Hydroxyisoquinoline-4-carbonitrile
CID 89302996
6-Fluoroisoquinolin-3-ol
CID 21541267
8-Fluoroisoquinolin-3-ol
CID 59636384
8-Fluoro-3-hydroxyisoquinoline-5-carbonitrile
CID 67520979
7-Fluoroisoquinolin-3(2H)-one
CID 67521240
8-ethenyl-7-fluoro-2H-isoquinolin-3-one
CID 178101719
5-Fluoroisoquinolin-3-ol
CID 92133519

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2H-isoquinoline-8-carbonitrile?
The IUPAC name of 3-oxo-2H-isoquinoline-8-carbonitrile (CID 67521265) is 3-oxo-2H-isoquinoline-8-carbonitrile.
What is the SMILES notation for 3-oxo-2H-isoquinoline-8-carbonitrile?
The canonical SMILES for 3-oxo-2H-isoquinoline-8-carbonitrile is N#Cc1cccc2cc(=O)[nH]cc12.
What is the InChIKey of 3-oxo-2H-isoquinoline-8-carbonitrile?
The InChIKey is RVZLKUMTAUGENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O/c11-5-8-3-1-2-7-4-10(13)12-6-9(7)8/h1-4,6H,(H,12,13).
What are the key properties of 3-oxo-2H-isoquinoline-8-carbonitrile?
3-oxo-2H-isoquinoline-8-carbonitrile has a molecular weight of 170.17 g/mol, XLogP of 1.40, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2H-isoquinoline-8-carbonitrile is sourced from PubChem (CID 67521265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).