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

C17H18N2O — CID 54543964

IUPAC4-[(2-butyl-6-oxo-1-pyridinyl)methyl]benzonitrile
SMILESCCCCc1cccc(=O)n1Cc1ccc(C#N)cc1
InChIInChI=1S/C17H18N2O/c1-2-3-5-16-6-4-7-17(20)19(16)13-15-10-8-14(12-18)9-11-15/h4,6-11H,2-3,5,13H2,1H3
InChIKeyZFGBJEBUSLDMBN-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.11
Rot. Bonds5

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

4-[(2-butyl-6-oxo-1-pyridinyl)methyl]benzonitrile (PubChem CID 54543964) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 4-[(2-butyl-6-oxo-1-pyridinyl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-butyl-6-oxo-1-pyridinyl)methyl]benzonitrile
PubChem CID54543964
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name4-[(2-butyl-6-oxo-1-pyridinyl)methyl]benzonitrile
SMILESCCCCc1cccc(=O)n1Cc1ccc(C#N)cc1
InChIInChI=1S/C17H18N2O/c1-2-3-5-16-6-4-7-17(20)19(16)13-15-10-8-14(12-18)9-11-15/h4,6-11H,2-3,5,13H2,1H3
InChIKeyZFGBJEBUSLDMBN-UHFFFAOYSA-N
XLogP3.11
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-butyl-6-oxo-1-pyridinyl)methyl]benzonitrile?
The IUPAC name of 4-[(2-butyl-6-oxo-1-pyridinyl)methyl]benzonitrile (CID 54543964) is 4-[(2-butyl-6-oxo-1-pyridinyl)methyl]benzonitrile.
What is the SMILES notation for 4-[(2-butyl-6-oxo-1-pyridinyl)methyl]benzonitrile?
The canonical SMILES for 4-[(2-butyl-6-oxo-1-pyridinyl)methyl]benzonitrile is CCCCc1cccc(=O)n1Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[(2-butyl-6-oxo-1-pyridinyl)methyl]benzonitrile?
The InChIKey is ZFGBJEBUSLDMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-2-3-5-16-6-4-7-17(20)19(16)13-15-10-8-14(12-18)9-11-15/h4,6-11H,2-3,5,13H2,1H3.
What are the key properties of 4-[(2-butyl-6-oxo-1-pyridinyl)methyl]benzonitrile?
4-[(2-butyl-6-oxo-1-pyridinyl)methyl]benzonitrile has a molecular weight of 266.34 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-butyl-6-oxo-1-pyridinyl)methyl]benzonitrile is sourced from PubChem (CID 54543964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).