1-oxo-5H-isoquinoline-5-carbonitrile

C10H6N2O — CID 74819596

IUPAC1-oxo-5H-isoquinoline-5-carbonitrile
SMILESN#CC1C=CC=C2C(=O)N=CC=C21
InChIInChI=1S/C10H6N2O/c11-6-7-2-1-3-9-8(7)4-5-12-10(9)13/h1-5,7H
InChIKeyADRZTUVXSOWODH-UHFFFAOYSA-N
MW170.17 g/mol
LogP1.16
Rot. Bonds

About 1-oxo-5H-isoquinoline-5-carbonitrile

1-oxo-5H-isoquinoline-5-carbonitrile (PubChem CID 74819596) has the molecular formula C10H6N2O and a molecular weight of 170.17 g/mol. Its IUPAC name is 1-oxo-5H-isoquinoline-5-carbonitrile.

Molecular Properties

Compound Name1-oxo-5H-isoquinoline-5-carbonitrile
PubChem CID74819596
Molecular FormulaC10H6N2O
Molecular Weight170.17 g/mol
Exact Mass170.05
IUPAC Name1-oxo-5H-isoquinoline-5-carbonitrile
SMILESN#CC1C=CC=C2C(=O)N=CC=C21
InChIInChI=1S/C10H6N2O/c11-6-7-2-1-3-9-8(7)4-5-12-10(9)13/h1-5,7H
InChIKeyADRZTUVXSOWODH-UHFFFAOYSA-N
XLogP1.16
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-oxo-5H-isoquinoline-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-oxo-5H-isoquinoline-5-carbonitrile?
The IUPAC name of 1-oxo-5H-isoquinoline-5-carbonitrile (CID 74819596) is 1-oxo-5H-isoquinoline-5-carbonitrile.
What is the SMILES notation for 1-oxo-5H-isoquinoline-5-carbonitrile?
The canonical SMILES for 1-oxo-5H-isoquinoline-5-carbonitrile is N#CC1C=CC=C2C(=O)N=CC=C21.
What is the InChIKey of 1-oxo-5H-isoquinoline-5-carbonitrile?
The InChIKey is ADRZTUVXSOWODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O/c11-6-7-2-1-3-9-8(7)4-5-12-10(9)13/h1-5,7H.
What are the key properties of 1-oxo-5H-isoquinoline-5-carbonitrile?
1-oxo-5H-isoquinoline-5-carbonitrile has a molecular weight of 170.17 g/mol, XLogP of 1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-5H-isoquinoline-5-carbonitrile is sourced from PubChem (CID 74819596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).