3-bromo-6-oxo-1H-pyridine-2-carbonitrile

C6H3BrN2O — CID 66875102

IUPAC3-bromo-6-oxo-1H-pyridine-2-carbonitrile
SMILESN#Cc1[nH]c(=O)ccc1Br
InChIInChI=1S/C6H3BrN2O/c7-4-1-2-6(10)9-5(4)3-8/h1-2H,(H,9,10)
InChIKeyKWQPGYCCQXLCIZ-UHFFFAOYSA-N
MW199.01 g/mol
LogP1.01
Rot. Bonds

About 3-bromo-6-oxo-1H-pyridine-2-carbonitrile

3-bromo-6-oxo-1H-pyridine-2-carbonitrile (PubChem CID 66875102) has the molecular formula C6H3BrN2O and a molecular weight of 199.01 g/mol. Its IUPAC name is 3-bromo-6-oxo-1H-pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-bromo-6-oxo-1H-pyridine-2-carbonitrile
PubChem CID66875102
Molecular FormulaC6H3BrN2O
Molecular Weight199.01 g/mol
Exact Mass197.94
IUPAC Name3-bromo-6-oxo-1H-pyridine-2-carbonitrile
SMILESN#Cc1[nH]c(=O)ccc1Br
InChIInChI=1S/C6H3BrN2O/c7-4-1-2-6(10)9-5(4)3-8/h1-2H,(H,9,10)
InChIKeyKWQPGYCCQXLCIZ-UHFFFAOYSA-N
XLogP1.01
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.01
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-bromo-6-oxo-1H-pyridine-2-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 3-bromo-6-oxo-1H-pyridine-2-carbonitrile?
The IUPAC name of 3-bromo-6-oxo-1H-pyridine-2-carbonitrile (CID 66875102) is 3-bromo-6-oxo-1H-pyridine-2-carbonitrile.
What is the SMILES notation for 3-bromo-6-oxo-1H-pyridine-2-carbonitrile?
The canonical SMILES for 3-bromo-6-oxo-1H-pyridine-2-carbonitrile is N#Cc1[nH]c(=O)ccc1Br.
What is the InChIKey of 3-bromo-6-oxo-1H-pyridine-2-carbonitrile?
The InChIKey is KWQPGYCCQXLCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrN2O/c7-4-1-2-6(10)9-5(4)3-8/h1-2H,(H,9,10).
What are the key properties of 3-bromo-6-oxo-1H-pyridine-2-carbonitrile?
3-bromo-6-oxo-1H-pyridine-2-carbonitrile has a molecular weight of 199.01 g/mol, XLogP of 1.01, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-oxo-1H-pyridine-2-carbonitrile is sourced from PubChem (CID 66875102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).