3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propanenitrile

C13H14N2O — CID 82471110

IUPAC3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propanenitrile
SMILESCN1C(=O)CCc2cc(CCC#N)ccc21
InChIInChI=1S/C13H14N2O/c1-15-12-6-4-10(3-2-8-14)9-11(12)5-7-13(15)16/h4,6,9H,2-3,5,7H2,1H3
InChIKeyXKTCOGYXXYXRIY-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.05
Rot. Bonds2

About 3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propanenitrile

3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propanenitrile (PubChem CID 82471110) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propanenitrile.

Molecular Properties

Compound Name3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propanenitrile
PubChem CID82471110
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propanenitrile
SMILESCN1C(=O)CCc2cc(CCC#N)ccc21
InChIInChI=1S/C13H14N2O/c1-15-12-6-4-10(3-2-8-14)9-11(12)5-7-13(15)16/h4,6,9H,2-3,5,7H2,1H3
InChIKeyXKTCOGYXXYXRIY-UHFFFAOYSA-N
XLogP2.05
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1-methyl-2-oxo-3H-indol-5-yl)butanenitrile
CID 82471108
3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propanoic acid
CID 82116153
3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanenitrile
CID 82474347
6-[2-(hydroxymethylamino)ethyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 115229304
1-methyl-6-[2-(propan-2-ylamino)ethyl]-3,4-dihydroquinolin-2-one
CID 82479603
1-methyl-6-(3-oxopentyl)-3,4-dihydroquinolin-2-one
CID 82479056
2-methyl-2-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)methylamino]propanenitrile
CID 115129291
1-methyl-6-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-2-one
CID 116932140
6-(2-aminopropyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 82190766
6-(2-hydroxy-2-methylpropyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 116928650
N-[2-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)ethyl]-2-oxoacetamide
CID 115166541
2,2-dimethyl-N-[2-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)ethyl]propanamide
CID 110788697

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propanenitrile?
The IUPAC name of 3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propanenitrile (CID 82471110) is 3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propanenitrile.
What is the SMILES notation for 3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propanenitrile?
The canonical SMILES for 3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propanenitrile is CN1C(=O)CCc2cc(CCC#N)ccc21.
What is the InChIKey of 3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propanenitrile?
The InChIKey is XKTCOGYXXYXRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-15-12-6-4-10(3-2-8-14)9-11(12)5-7-13(15)16/h4,6,9H,2-3,5,7H2,1H3.
What are the key properties of 3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propanenitrile?
3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propanenitrile has a molecular weight of 214.27 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propanenitrile is sourced from PubChem (CID 82471110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).