7-methyl-1-oxo-2H-isoquinoline-4-carbonitrile

C11H8N2O — CID 84659509

IUPAC7-methyl-1-oxo-2H-isoquinoline-4-carbonitrile
SMILESCc1ccc2c(C#N)c[nH]c(=O)c2c1
InChIInChI=1S/C11H8N2O/c1-7-2-3-9-8(5-12)6-13-11(14)10(9)4-7/h2-4,6H,1H3,(H,13,14)
InChIKeyOIOYPVSHDNETQF-UHFFFAOYSA-N
MW184.20 g/mol
LogP1.71
Rot. Bonds

About 7-methyl-1-oxo-2H-isoquinoline-4-carbonitrile

7-methyl-1-oxo-2H-isoquinoline-4-carbonitrile (PubChem CID 84659509) has the molecular formula C11H8N2O and a molecular weight of 184.20 g/mol. Its IUPAC name is 7-methyl-1-oxo-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name7-methyl-1-oxo-2H-isoquinoline-4-carbonitrile
PubChem CID84659509
Molecular FormulaC11H8N2O
Molecular Weight184.20 g/mol
Exact Mass184.06
IUPAC Name7-methyl-1-oxo-2H-isoquinoline-4-carbonitrile
SMILESCc1ccc2c(C#N)c[nH]c(=O)c2c1
InChIInChI=1S/C11H8N2O/c1-7-2-3-9-8(5-12)6-13-11(14)10(9)4-7/h2-4,6H,1H3,(H,13,14)
InChIKeyOIOYPVSHDNETQF-UHFFFAOYSA-N
XLogP1.71
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-7-methyl-2H-isoquinolin-1-one
CID 84654886
ethane;methanethiol;7-methyl-4-oxo-1H-quinoline-3-carbonitrile
CID 143097394
4-chloro-2H-isoquinolin-1-one;4-chloro-7-methyl-2H-isoquinolin-1-one
CID 157483481
1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinoline-4-carbonitrile
CID 170741876
4-(4-methylphenyl)-6-oxo-1H-pyridine-3-carbonitrile
CID 69489200
6-methyl-2-oxochromene-4-carbonitrile
CID 12820495
ethane;7-methyl-3H-quinazolin-4-one
CID 143636831
2,3,6-trimethylnaphthalene-1,4-dicarbonitrile
CID 101223785
ethane;6-methyl-2H-isoquinolin-1-one
CID 142940504
1-(methoxymethyl)-7-oxo-6H-pyrrolo[2,3-c]pyridine-4-carbonitrile
CID 170736843
4-methyl-1-oxo-2H-isoquinoline-7-carboxylic acid
CID 115063547
6-methoxy-1H-indole-3-carbonitrile
CID 53401197

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-oxo-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 7-methyl-1-oxo-2H-isoquinoline-4-carbonitrile (CID 84659509) is 7-methyl-1-oxo-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 7-methyl-1-oxo-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 7-methyl-1-oxo-2H-isoquinoline-4-carbonitrile is Cc1ccc2c(C#N)c[nH]c(=O)c2c1.
What is the InChIKey of 7-methyl-1-oxo-2H-isoquinoline-4-carbonitrile?
The InChIKey is OIOYPVSHDNETQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O/c1-7-2-3-9-8(5-12)6-13-11(14)10(9)4-7/h2-4,6H,1H3,(H,13,14).
What are the key properties of 7-methyl-1-oxo-2H-isoquinoline-4-carbonitrile?
7-methyl-1-oxo-2H-isoquinoline-4-carbonitrile has a molecular weight of 184.20 g/mol, XLogP of 1.71, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-oxo-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 84659509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).