1-(3-methylbutyl)-2-oxo-4-phenylpyridine-3-carbonitrile

C17H18N2O — CID 66612837

IUPAC1-(3-methylbutyl)-2-oxo-4-phenylpyridine-3-carbonitrile
SMILESCC(C)CCn1ccc(-c2ccccc2)c(C#N)c1=O
InChIInChI=1S/C17H18N2O/c1-13(2)8-10-19-11-9-15(16(12-18)17(19)20)14-6-4-3-5-7-14/h3-7,9,11,13H,8,10H2,1-2H3
InChIKeyJSHCAYXRWHQQOX-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.43
Rot. Bonds4

About 1-(3-methylbutyl)-2-oxo-4-phenylpyridine-3-carbonitrile

1-(3-methylbutyl)-2-oxo-4-phenylpyridine-3-carbonitrile (PubChem CID 66612837) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-oxo-4-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-oxo-4-phenylpyridine-3-carbonitrile
PubChem CID66612837
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name1-(3-methylbutyl)-2-oxo-4-phenylpyridine-3-carbonitrile
SMILESCC(C)CCn1ccc(-c2ccccc2)c(C#N)c1=O
InChIInChI=1S/C17H18N2O/c1-13(2)8-10-19-11-9-15(16(12-18)17(19)20)14-6-4-3-5-7-14/h3-7,9,11,13H,8,10H2,1-2H3
InChIKeyJSHCAYXRWHQQOX-UHFFFAOYSA-N
XLogP3.43
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-2-oxo-4-phenylpyridine-3-carbonitrile?
The IUPAC name of 1-(3-methylbutyl)-2-oxo-4-phenylpyridine-3-carbonitrile (CID 66612837) is 1-(3-methylbutyl)-2-oxo-4-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 1-(3-methylbutyl)-2-oxo-4-phenylpyridine-3-carbonitrile?
The canonical SMILES for 1-(3-methylbutyl)-2-oxo-4-phenylpyridine-3-carbonitrile is CC(C)CCn1ccc(-c2ccccc2)c(C#N)c1=O.
What is the InChIKey of 1-(3-methylbutyl)-2-oxo-4-phenylpyridine-3-carbonitrile?
The InChIKey is JSHCAYXRWHQQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-13(2)8-10-19-11-9-15(16(12-18)17(19)20)14-6-4-3-5-7-14/h3-7,9,11,13H,8,10H2,1-2H3.
What are the key properties of 1-(3-methylbutyl)-2-oxo-4-phenylpyridine-3-carbonitrile?
1-(3-methylbutyl)-2-oxo-4-phenylpyridine-3-carbonitrile has a molecular weight of 266.34 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-oxo-4-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 66612837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).