3-(3-methyl-1-oxo-2H-isoquinolin-4-yl)benzonitrile

C17H12N2O — CID 11694572

IUPAC3-(3-methyl-1-oxo-2H-isoquinolin-4-yl)benzonitrile
SMILESCc1[nH]c(=O)c2ccccc2c1-c1cccc(C#N)c1
InChIInChI=1S/C17H12N2O/c1-11-16(13-6-4-5-12(9-13)10-18)14-7-2-3-8-15(14)17(20)19-11/h2-9H,1H3,(H,19,20)
InChIKeyQOUZENCVCMYMRV-UHFFFAOYSA-N
MW260.30 g/mol
LogP3.38
Rot. Bonds1

About 3-(3-methyl-1-oxo-2H-isoquinolin-4-yl)benzonitrile

3-(3-methyl-1-oxo-2H-isoquinolin-4-yl)benzonitrile (PubChem CID 11694572) has the molecular formula C17H12N2O and a molecular weight of 260.30 g/mol. Its IUPAC name is 3-(3-methyl-1-oxo-2H-isoquinolin-4-yl)benzonitrile.

Molecular Properties

Compound Name3-(3-methyl-1-oxo-2H-isoquinolin-4-yl)benzonitrile
PubChem CID11694572
Molecular FormulaC17H12N2O
Molecular Weight260.30 g/mol
Exact Mass260.09
IUPAC Name3-(3-methyl-1-oxo-2H-isoquinolin-4-yl)benzonitrile
SMILESCc1[nH]c(=O)c2ccccc2c1-c1cccc(C#N)c1
InChIInChI=1S/C17H12N2O/c1-11-16(13-6-4-5-12(9-13)10-18)14-7-2-3-8-15(14)17(20)19-11/h2-9H,1H3,(H,19,20)
InChIKeyQOUZENCVCMYMRV-UHFFFAOYSA-N
XLogP3.38
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1-oxo-2H-isoquinolin-4-yl)benzonitrile?
The IUPAC name of 3-(3-methyl-1-oxo-2H-isoquinolin-4-yl)benzonitrile (CID 11694572) is 3-(3-methyl-1-oxo-2H-isoquinolin-4-yl)benzonitrile.
What is the SMILES notation for 3-(3-methyl-1-oxo-2H-isoquinolin-4-yl)benzonitrile?
The canonical SMILES for 3-(3-methyl-1-oxo-2H-isoquinolin-4-yl)benzonitrile is Cc1[nH]c(=O)c2ccccc2c1-c1cccc(C#N)c1.
What is the InChIKey of 3-(3-methyl-1-oxo-2H-isoquinolin-4-yl)benzonitrile?
The InChIKey is QOUZENCVCMYMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O/c1-11-16(13-6-4-5-12(9-13)10-18)14-7-2-3-8-15(14)17(20)19-11/h2-9H,1H3,(H,19,20).
What are the key properties of 3-(3-methyl-1-oxo-2H-isoquinolin-4-yl)benzonitrile?
3-(3-methyl-1-oxo-2H-isoquinolin-4-yl)benzonitrile has a molecular weight of 260.30 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1-oxo-2H-isoquinolin-4-yl)benzonitrile is sourced from PubChem (CID 11694572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).