1-butyl-2-oxopyridine-3-carbonitrile

C10H12N2O — CID 68802413

IUPAC1-butyl-2-oxopyridine-3-carbonitrile
SMILESCCCCn1cccc(C#N)c1=O
InChIInChI=1S/C10H12N2O/c1-2-3-6-12-7-4-5-9(8-11)10(12)13/h4-5,7H,2-3,6H2,1H3
InChIKeyAUHCAAIQJADWIS-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.52
Rot. Bonds3

About 1-butyl-2-oxopyridine-3-carbonitrile

1-butyl-2-oxopyridine-3-carbonitrile (PubChem CID 68802413) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 1-butyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-butyl-2-oxopyridine-3-carbonitrile
PubChem CID68802413
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name1-butyl-2-oxopyridine-3-carbonitrile
SMILESCCCCn1cccc(C#N)c1=O
InChIInChI=1S/C10H12N2O/c1-2-3-6-12-7-4-5-9(8-11)10(12)13/h4-5,7H,2-3,6H2,1H3
InChIKeyAUHCAAIQJADWIS-UHFFFAOYSA-N
XLogP1.52
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-butyl-2-oxopyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-butyl-2-oxopyridine-3-carbonitrile (CID 68802413) is 1-butyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-butyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-butyl-2-oxopyridine-3-carbonitrile is CCCCn1cccc(C#N)c1=O.
What is the InChIKey of 1-butyl-2-oxopyridine-3-carbonitrile?
The InChIKey is AUHCAAIQJADWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-2-3-6-12-7-4-5-9(8-11)10(12)13/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 1-butyl-2-oxopyridine-3-carbonitrile?
1-butyl-2-oxopyridine-3-carbonitrile has a molecular weight of 176.22 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 68802413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).