2-methyl-4-oxo-4-quinolin-2-ylbutanenitrile

C14H12N2O — CID 64955884

IUPAC2-methyl-4-oxo-4-quinolin-2-ylbutanenitrile
SMILESCC(C#N)CC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C14H12N2O/c1-10(9-15)8-14(17)13-7-6-11-4-2-3-5-12(11)16-13/h2-7,10H,8H2,1H3
InChIKeyVATOSFNRXJWCOD-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.97
Rot. Bonds3

About 2-methyl-4-oxo-4-quinolin-2-ylbutanenitrile

2-methyl-4-oxo-4-quinolin-2-ylbutanenitrile (PubChem CID 64955884) has the molecular formula C14H12N2O and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-methyl-4-oxo-4-quinolin-2-ylbutanenitrile.

Molecular Properties

Compound Name2-methyl-4-oxo-4-quinolin-2-ylbutanenitrile
PubChem CID64955884
Molecular FormulaC14H12N2O
Molecular Weight224.26 g/mol
Exact Mass224.09
IUPAC Name2-methyl-4-oxo-4-quinolin-2-ylbutanenitrile
SMILESCC(C#N)CC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C14H12N2O/c1-10(9-15)8-14(17)13-7-6-11-4-2-3-5-12(11)16-13/h2-7,10H,8H2,1H3
InChIKeyVATOSFNRXJWCOD-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

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Related Compounds

3-methyl-1-quinolin-2-ylhexan-1-one
CID 63222374
2-methyl-4-naphthalen-2-yl-4-oxobutanenitrile
CID 53372806
1-quinolin-2-ylbutan-1-one
CID 14895778
(2S)-2-methyl-4-oxo-4-phenylbutanenitrile
CID 92981541
2-amino-1-quinolin-2-ylethanone
CID 23532024
3-methyl-1-quinolin-2-ylbut-3-en-1-one
CID 79177139
1-quinolin-2-ylhex-4-yn-1-one
CID 104803208
2-(ethylamino)-1-quinolin-2-ylpropan-1-one
CID 15501222
4-isoquinolin-4-yl-2-methyl-4-oxobutanenitrile
CID 104504563
1,2-di(quinolin-2-yl)ethanone
CID 24973307
1-quinolin-2-ylpent-4-yn-1-one
CID 63656915
N-(5-methylhexan-2-yl)quinoline-2-carboxamide
CID 24554913

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-4-quinolin-2-ylbutanenitrile?
The IUPAC name of 2-methyl-4-oxo-4-quinolin-2-ylbutanenitrile (CID 64955884) is 2-methyl-4-oxo-4-quinolin-2-ylbutanenitrile.
What is the SMILES notation for 2-methyl-4-oxo-4-quinolin-2-ylbutanenitrile?
The canonical SMILES for 2-methyl-4-oxo-4-quinolin-2-ylbutanenitrile is CC(C#N)CC(=O)c1ccc2ccccc2n1.
What is the InChIKey of 2-methyl-4-oxo-4-quinolin-2-ylbutanenitrile?
The InChIKey is VATOSFNRXJWCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O/c1-10(9-15)8-14(17)13-7-6-11-4-2-3-5-12(11)16-13/h2-7,10H,8H2,1H3.
What are the key properties of 2-methyl-4-oxo-4-quinolin-2-ylbutanenitrile?
2-methyl-4-oxo-4-quinolin-2-ylbutanenitrile 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 2-methyl-4-oxo-4-quinolin-2-ylbutanenitrile is sourced from PubChem (CID 64955884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).