2-[4-[(2-ethyl-6-oxo-1-pyridinyl)methyl]phenyl]benzonitrile

C21H18N2O — CID 19012285

IUPAC2-[4-[(2-ethyl-6-oxo-1-pyridinyl)methyl]phenyl]benzonitrile
SMILESCCc1cccc(=O)n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C21H18N2O/c1-2-19-7-5-9-21(24)23(19)15-16-10-12-17(13-11-16)20-8-4-3-6-18(20)14-22/h3-13H,2,15H2,1H3
InChIKeyZWBDFURQASIREB-UHFFFAOYSA-N
MW314.39 g/mol
LogP4.00
Rot. Bonds4

About 2-[4-[(2-ethyl-6-oxo-1-pyridinyl)methyl]phenyl]benzonitrile

2-[4-[(2-ethyl-6-oxo-1-pyridinyl)methyl]phenyl]benzonitrile (PubChem CID 19012285) has the molecular formula C21H18N2O and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-[4-[(2-ethyl-6-oxo-1-pyridinyl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(2-ethyl-6-oxo-1-pyridinyl)methyl]phenyl]benzonitrile
PubChem CID19012285
Molecular FormulaC21H18N2O
Molecular Weight314.39 g/mol
Exact Mass314.14
IUPAC Name2-[4-[(2-ethyl-6-oxo-1-pyridinyl)methyl]phenyl]benzonitrile
SMILESCCc1cccc(=O)n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C21H18N2O/c1-2-19-7-5-9-21(24)23(19)15-16-10-12-17(13-11-16)20-8-4-3-6-18(20)14-22/h3-13H,2,15H2,1H3
InChIKeyZWBDFURQASIREB-UHFFFAOYSA-N
XLogP4.00
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-ethyl-6-oxo-1-pyridinyl)methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(2-ethyl-6-oxo-1-pyridinyl)methyl]phenyl]benzonitrile (CID 19012285) is 2-[4-[(2-ethyl-6-oxo-1-pyridinyl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(2-ethyl-6-oxo-1-pyridinyl)methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(2-ethyl-6-oxo-1-pyridinyl)methyl]phenyl]benzonitrile is CCc1cccc(=O)n1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[(2-ethyl-6-oxo-1-pyridinyl)methyl]phenyl]benzonitrile?
The InChIKey is ZWBDFURQASIREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O/c1-2-19-7-5-9-21(24)23(19)15-16-10-12-17(13-11-16)20-8-4-3-6-18(20)14-22/h3-13H,2,15H2,1H3.
What are the key properties of 2-[4-[(2-ethyl-6-oxo-1-pyridinyl)methyl]phenyl]benzonitrile?
2-[4-[(2-ethyl-6-oxo-1-pyridinyl)methyl]phenyl]benzonitrile has a molecular weight of 314.39 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-ethyl-6-oxo-1-pyridinyl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 19012285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).