3-(6-methyl-1-oxoisoquinolin-2-yl)propanenitrile

C13H12N2O — CID 82143580

IUPAC3-(6-methyl-1-oxoisoquinolin-2-yl)propanenitrile
SMILESCc1ccc2c(=O)n(CCC#N)ccc2c1
InChIInChI=1S/C13H12N2O/c1-10-3-4-12-11(9-10)5-8-15(13(12)16)7-2-6-14/h3-5,8-9H,2,7H2,1H3
InChIKeyVIIKZHBKYOGEOK-UHFFFAOYSA-N
MW212.25 g/mol
LogP2.22
Rot. Bonds2

About 3-(6-methyl-1-oxoisoquinolin-2-yl)propanenitrile

3-(6-methyl-1-oxoisoquinolin-2-yl)propanenitrile (PubChem CID 82143580) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-(6-methyl-1-oxoisoquinolin-2-yl)propanenitrile.

Molecular Properties

Compound Name3-(6-methyl-1-oxoisoquinolin-2-yl)propanenitrile
PubChem CID82143580
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name3-(6-methyl-1-oxoisoquinolin-2-yl)propanenitrile
SMILESCc1ccc2c(=O)n(CCC#N)ccc2c1
InChIInChI=1S/C13H12N2O/c1-10-3-4-12-11(9-10)5-8-15(13(12)16)7-2-6-14/h3-5,8-9H,2,7H2,1H3
InChIKeyVIIKZHBKYOGEOK-UHFFFAOYSA-N
XLogP2.22
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-oxo-6-propoxyisoquinolin-2-yl)propanenitrile
CID 82143589
3-(6-butoxy-1-oxoisoquinolin-2-yl)propanenitrile
CID 82143590
2-(4-aminobutyl)-6-methylisoquinolin-1-one
CID 82063079
4-(6-tert-butyl-1-oxoisoquinolin-2-yl)butanenitrile
CID 82152030
4-(6-bromo-1-oxoisoquinolin-2-yl)butanenitrile
CID 82152027
2-(6-methyl-1-oxoisoquinolin-2-yl)ethanethioamide
CID 82151328
4-(1-oxo-6-propoxyisoquinolin-2-yl)butanenitrile
CID 82152034
2-(6-tert-butyl-1-oxoisoquinolin-2-yl)acetonitrile
CID 82143749
3-(2-methyl-4-oxopyrazolo[1,5-a]pyrazin-5-yl)propanenitrile
CID 104734922
2-[(2R)-1-hydroxypropan-2-yl]-6-methylisoquinolin-1-one
CID 141188836
2-(2-aminoethyl)-6-fluoroisoquinolin-1-one
CID 82063108
3-(5-methylbenzimidazol-1-yl)propanenitrile
CID 45078513

Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-1-oxoisoquinolin-2-yl)propanenitrile?
The IUPAC name of 3-(6-methyl-1-oxoisoquinolin-2-yl)propanenitrile (CID 82143580) is 3-(6-methyl-1-oxoisoquinolin-2-yl)propanenitrile.
What is the SMILES notation for 3-(6-methyl-1-oxoisoquinolin-2-yl)propanenitrile?
The canonical SMILES for 3-(6-methyl-1-oxoisoquinolin-2-yl)propanenitrile is Cc1ccc2c(=O)n(CCC#N)ccc2c1.
What is the InChIKey of 3-(6-methyl-1-oxoisoquinolin-2-yl)propanenitrile?
The InChIKey is VIIKZHBKYOGEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O/c1-10-3-4-12-11(9-10)5-8-15(13(12)16)7-2-6-14/h3-5,8-9H,2,7H2,1H3.
What are the key properties of 3-(6-methyl-1-oxoisoquinolin-2-yl)propanenitrile?
3-(6-methyl-1-oxoisoquinolin-2-yl)propanenitrile has a molecular weight of 212.25 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-1-oxoisoquinolin-2-yl)propanenitrile is sourced from PubChem (CID 82143580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).