4-(6-methyl-3-pyridinyl)-4-oxo-3-phenylbutanenitrile

C16H14N2O — CID 104822920

IUPAC4-(6-methyl-3-pyridinyl)-4-oxo-3-phenylbutanenitrile
SMILESCc1ccc(C(=O)C(CC#N)c2ccccc2)cn1
InChIInChI=1S/C16H14N2O/c1-12-7-8-14(11-18-12)16(19)15(9-10-17)13-5-3-2-4-6-13/h2-8,11,15H,9H2,1H3
InChIKeyUMLWYFORNOWNGR-UHFFFAOYSA-N
MW250.30 g/mol
LogP3.27
Rot. Bonds4

About 4-(6-methyl-3-pyridinyl)-4-oxo-3-phenylbutanenitrile

4-(6-methyl-3-pyridinyl)-4-oxo-3-phenylbutanenitrile (PubChem CID 104822920) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-(6-methyl-3-pyridinyl)-4-oxo-3-phenylbutanenitrile.

Molecular Properties

Compound Name4-(6-methyl-3-pyridinyl)-4-oxo-3-phenylbutanenitrile
PubChem CID104822920
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name4-(6-methyl-3-pyridinyl)-4-oxo-3-phenylbutanenitrile
SMILESCc1ccc(C(=O)C(CC#N)c2ccccc2)cn1
InChIInChI=1S/C16H14N2O/c1-12-7-8-14(11-18-12)16(19)15(9-10-17)13-5-3-2-4-6-13/h2-8,11,15H,9H2,1H3
InChIKeyUMLWYFORNOWNGR-UHFFFAOYSA-N
XLogP3.27
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-nitrophenyl)-4-oxo-3-phenylbutanenitrile
CID 62780631
2,2-difluoro-1-(6-methyl-3-pyridinyl)ethanone
CID 112574268
(2-oxo-1,2-diphenylethyl) 6-methylpyridine-3-carboxylate
CID 46552586
(6-methyl-3-pyridinyl)-(4-phenylphenyl)methanone
CID 105103376
3-[(6-methyl-3-pyridinyl)oxy]-2-phenylpropanoic acid
CID 55182246
2-hydroxy-3-methyl-1-(6-methyl-3-pyridinyl)butan-1-one
CID 103455104
4-(3-cyclopropylimidazol-4-yl)-4-oxo-3-phenylbutanenitrile
CID 66164681
methyl (2R)-2-[methyl-(6-methylpyridine-3-carbonyl)amino]-2-phenylacetate
CID 95980810
benzhydryl (2R)-3-cyano-2-phenylpropanoate
CID 166439913
2-methyl-4-(6-methyl-3-pyridinyl)-4-oxobutanoic acid
CID 104823190
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-6-methylpyridine-3-carboxamide
CID 94608879
toluene;N,N,6-trimethylpyridine-3-carboxamide;hydrate
CID 159310249

Frequently Asked Questions

What is the IUPAC name of 4-(6-methyl-3-pyridinyl)-4-oxo-3-phenylbutanenitrile?
The IUPAC name of 4-(6-methyl-3-pyridinyl)-4-oxo-3-phenylbutanenitrile (CID 104822920) is 4-(6-methyl-3-pyridinyl)-4-oxo-3-phenylbutanenitrile.
What is the SMILES notation for 4-(6-methyl-3-pyridinyl)-4-oxo-3-phenylbutanenitrile?
The canonical SMILES for 4-(6-methyl-3-pyridinyl)-4-oxo-3-phenylbutanenitrile is Cc1ccc(C(=O)C(CC#N)c2ccccc2)cn1.
What is the InChIKey of 4-(6-methyl-3-pyridinyl)-4-oxo-3-phenylbutanenitrile?
The InChIKey is UMLWYFORNOWNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O/c1-12-7-8-14(11-18-12)16(19)15(9-10-17)13-5-3-2-4-6-13/h2-8,11,15H,9H2,1H3.
What are the key properties of 4-(6-methyl-3-pyridinyl)-4-oxo-3-phenylbutanenitrile?
4-(6-methyl-3-pyridinyl)-4-oxo-3-phenylbutanenitrile has a molecular weight of 250.30 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methyl-3-pyridinyl)-4-oxo-3-phenylbutanenitrile is sourced from PubChem (CID 104822920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).