4-bromo-1-butyl-2-oxopyridine-3-carbonitrile

C10H11BrN2O — CID 59234241

IUPAC4-bromo-1-butyl-2-oxopyridine-3-carbonitrile
SMILESCCCCn1ccc(Br)c(C#N)c1=O
InChIInChI=1S/C10H11BrN2O/c1-2-3-5-13-6-4-9(11)8(7-12)10(13)14/h4,6H,2-3,5H2,1H3
InChIKeyDTUDKBYWNMXPFI-UHFFFAOYSA-N
MW255.11 g/mol
LogP2.28
Rot. Bonds3

About 4-bromo-1-butyl-2-oxopyridine-3-carbonitrile

4-bromo-1-butyl-2-oxopyridine-3-carbonitrile (PubChem CID 59234241) has the molecular formula C10H11BrN2O and a molecular weight of 255.11 g/mol. Its IUPAC name is 4-bromo-1-butyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-1-butyl-2-oxopyridine-3-carbonitrile
PubChem CID59234241
Molecular FormulaC10H11BrN2O
Molecular Weight255.11 g/mol
Exact Mass254.01
IUPAC Name4-bromo-1-butyl-2-oxopyridine-3-carbonitrile
SMILESCCCCn1ccc(Br)c(C#N)c1=O
InChIInChI=1S/C10H11BrN2O/c1-2-3-5-13-6-4-9(11)8(7-12)10(13)14/h4,6H,2-3,5H2,1H3
InChIKeyDTUDKBYWNMXPFI-UHFFFAOYSA-N
XLogP2.28
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.11
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-bromo-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 4-bromo-1-butyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 4-bromo-1-butyl-2-oxopyridine-3-carbonitrile (CID 59234241) is 4-bromo-1-butyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 4-bromo-1-butyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 4-bromo-1-butyl-2-oxopyridine-3-carbonitrile is CCCCn1ccc(Br)c(C#N)c1=O.
What is the InChIKey of 4-bromo-1-butyl-2-oxopyridine-3-carbonitrile?
The InChIKey is DTUDKBYWNMXPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O/c1-2-3-5-13-6-4-9(11)8(7-12)10(13)14/h4,6H,2-3,5H2,1H3.
What are the key properties of 4-bromo-1-butyl-2-oxopyridine-3-carbonitrile?
4-bromo-1-butyl-2-oxopyridine-3-carbonitrile has a molecular weight of 255.11 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-butyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 59234241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).