4-isoquinolin-4-yl-2-methyl-4-oxobutanenitrile

C14H12N2O — CID 104504563

IUPAC4-isoquinolin-4-yl-2-methyl-4-oxobutanenitrile
SMILESCC(C#N)CC(=O)c1cncc2ccccc12
InChIInChI=1S/C14H12N2O/c1-10(7-15)6-14(17)13-9-16-8-11-4-2-3-5-12(11)13/h2-5,8-10H,6H2,1H3
InChIKeyNYFKLQZYZPFFKH-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.97
Rot. Bonds3

About 4-isoquinolin-4-yl-2-methyl-4-oxobutanenitrile

4-isoquinolin-4-yl-2-methyl-4-oxobutanenitrile (PubChem CID 104504563) has the molecular formula C14H12N2O and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-isoquinolin-4-yl-2-methyl-4-oxobutanenitrile.

Molecular Properties

Compound Name4-isoquinolin-4-yl-2-methyl-4-oxobutanenitrile
PubChem CID104504563
Molecular FormulaC14H12N2O
Molecular Weight224.26 g/mol
Exact Mass224.09
IUPAC Name4-isoquinolin-4-yl-2-methyl-4-oxobutanenitrile
SMILESCC(C#N)CC(=O)c1cncc2ccccc12
InChIInChI=1S/C14H12N2O/c1-10(7-15)6-14(17)13-9-16-8-11-4-2-3-5-12(11)13/h2-5,8-10H,6H2,1H3
InChIKeyNYFKLQZYZPFFKH-UHFFFAOYSA-N
XLogP2.97
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-isoquinolin-4-yl-2-methyl-4-oxobutanenitrile with MolForge

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

Launch Full Analysis

Related Compounds

4-amino-1-isoquinolin-4-yl-3-methylbutan-1-one
CID 116596552
1-isoquinolin-4-yl-4-(propan-2-ylamino)butan-1-one
CID 116558162
(2S)-2-methyl-4-oxo-4-phenylbutanenitrile
CID 92981541
2-(tert-butylamino)-1-isoquinolin-4-ylethanone
CID 116588849
2-methyl-4-oxo-4-quinolin-2-ylbutanenitrile
CID 64955884
1-isoquinolin-4-yl-2-(4-methylphenyl)ethanone
CID 63940934
2-methyl-4-naphthalen-2-yl-4-oxobutanenitrile
CID 53372806
1-isoquinolin-4-yl-2-propoxyethanone
CID 63940540
1-isoquinolin-4-yl-2-(2-methoxyphenyl)ethanone
CID 63939387
2-(2-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanone
CID 66143848
2-[isoquinoline-4-carbonyl(2-methylpropyl)amino]acetic acid
CID 120517309
2-(3,4-dichlorophenyl)-1-isoquinolin-4-ylethanone
CID 63940735

Frequently Asked Questions

What is the IUPAC name of 4-isoquinolin-4-yl-2-methyl-4-oxobutanenitrile?
The IUPAC name of 4-isoquinolin-4-yl-2-methyl-4-oxobutanenitrile (CID 104504563) is 4-isoquinolin-4-yl-2-methyl-4-oxobutanenitrile.
What is the SMILES notation for 4-isoquinolin-4-yl-2-methyl-4-oxobutanenitrile?
The canonical SMILES for 4-isoquinolin-4-yl-2-methyl-4-oxobutanenitrile is CC(C#N)CC(=O)c1cncc2ccccc12.
What is the InChIKey of 4-isoquinolin-4-yl-2-methyl-4-oxobutanenitrile?
The InChIKey is NYFKLQZYZPFFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O/c1-10(7-15)6-14(17)13-9-16-8-11-4-2-3-5-12(11)13/h2-5,8-10H,6H2,1H3.
What are the key properties of 4-isoquinolin-4-yl-2-methyl-4-oxobutanenitrile?
4-isoquinolin-4-yl-2-methyl-4-oxobutanenitrile has a molecular weight of 224.26 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isoquinolin-4-yl-2-methyl-4-oxobutanenitrile is sourced from PubChem (CID 104504563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).