4-[(3-acetyl-6-methyl-2-oxo-1-pyridinyl)methyl]benzonitrile

C16H14N2O2 — CID 82064795

IUPAC4-[(3-acetyl-6-methyl-2-oxo-1-pyridinyl)methyl]benzonitrile
SMILESCC(=O)c1ccc(C)n(Cc2ccc(C#N)cc2)c1=O
InChIInChI=1S/C16H14N2O2/c1-11-3-8-15(12(2)19)16(20)18(11)10-14-6-4-13(9-17)5-7-14/h3-8H,10H2,1-2H3
InChIKeyLWMLSMKGVLCVJK-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.28
Rot. Bonds3

About 4-[(3-acetyl-6-methyl-2-oxo-1-pyridinyl)methyl]benzonitrile

4-[(3-acetyl-6-methyl-2-oxo-1-pyridinyl)methyl]benzonitrile (PubChem CID 82064795) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-[(3-acetyl-6-methyl-2-oxo-1-pyridinyl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-acetyl-6-methyl-2-oxo-1-pyridinyl)methyl]benzonitrile
PubChem CID82064795
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name4-[(3-acetyl-6-methyl-2-oxo-1-pyridinyl)methyl]benzonitrile
SMILESCC(=O)c1ccc(C)n(Cc2ccc(C#N)cc2)c1=O
InChIInChI=1S/C16H14N2O2/c1-11-3-8-15(12(2)19)16(20)18(11)10-14-6-4-13(9-17)5-7-14/h3-8H,10H2,1-2H3
InChIKeyLWMLSMKGVLCVJK-UHFFFAOYSA-N
XLogP2.28
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-acetyl-6-methyl-2-oxo-1-pyridinyl)methyl]benzonitrile?
The IUPAC name of 4-[(3-acetyl-6-methyl-2-oxo-1-pyridinyl)methyl]benzonitrile (CID 82064795) is 4-[(3-acetyl-6-methyl-2-oxo-1-pyridinyl)methyl]benzonitrile.
What is the SMILES notation for 4-[(3-acetyl-6-methyl-2-oxo-1-pyridinyl)methyl]benzonitrile?
The canonical SMILES for 4-[(3-acetyl-6-methyl-2-oxo-1-pyridinyl)methyl]benzonitrile is CC(=O)c1ccc(C)n(Cc2ccc(C#N)cc2)c1=O.
What is the InChIKey of 4-[(3-acetyl-6-methyl-2-oxo-1-pyridinyl)methyl]benzonitrile?
The InChIKey is LWMLSMKGVLCVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-11-3-8-15(12(2)19)16(20)18(11)10-14-6-4-13(9-17)5-7-14/h3-8H,10H2,1-2H3.
What are the key properties of 4-[(3-acetyl-6-methyl-2-oxo-1-pyridinyl)methyl]benzonitrile?
4-[(3-acetyl-6-methyl-2-oxo-1-pyridinyl)methyl]benzonitrile has a molecular weight of 266.30 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-acetyl-6-methyl-2-oxo-1-pyridinyl)methyl]benzonitrile is sourced from PubChem (CID 82064795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).