2-(3-bromo-2-oxo-1-pyridinyl)acetonitrile

C7H5BrN2O — CID 14836991

IUPAC2-(3-bromo-2-oxo-1-pyridinyl)acetonitrile
SMILESN#CCn1cccc(Br)c1=O
InChIInChI=1S/C7H5BrN2O/c8-6-2-1-4-10(5-3-9)7(6)11/h1-2,4H,5H2
InChIKeyCYSAMJJSIJDWTO-UHFFFAOYSA-N
MW213.03 g/mol
LogP1.13
Rot. Bonds1

About 2-(3-bromo-2-oxo-1-pyridinyl)acetonitrile

2-(3-bromo-2-oxo-1-pyridinyl)acetonitrile (PubChem CID 14836991) has the molecular formula C7H5BrN2O and a molecular weight of 213.03 g/mol. Its IUPAC name is 2-(3-bromo-2-oxo-1-pyridinyl)acetonitrile.

Molecular Properties

Compound Name2-(3-bromo-2-oxo-1-pyridinyl)acetonitrile
PubChem CID14836991
Molecular FormulaC7H5BrN2O
Molecular Weight213.03 g/mol
Exact Mass211.96
IUPAC Name2-(3-bromo-2-oxo-1-pyridinyl)acetonitrile
SMILESN#CCn1cccc(Br)c1=O
InChIInChI=1S/C7H5BrN2O/c8-6-2-1-4-10(5-3-9)7(6)11/h1-2,4H,5H2
InChIKeyCYSAMJJSIJDWTO-UHFFFAOYSA-N
XLogP1.13
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.03
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3-bromo-2-oxo-1-pyridinyl)acetonitrile 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 2-(3-bromo-2-oxo-1-pyridinyl)acetonitrile?
The IUPAC name of 2-(3-bromo-2-oxo-1-pyridinyl)acetonitrile (CID 14836991) is 2-(3-bromo-2-oxo-1-pyridinyl)acetonitrile.
What is the SMILES notation for 2-(3-bromo-2-oxo-1-pyridinyl)acetonitrile?
The canonical SMILES for 2-(3-bromo-2-oxo-1-pyridinyl)acetonitrile is N#CCn1cccc(Br)c1=O.
What is the InChIKey of 2-(3-bromo-2-oxo-1-pyridinyl)acetonitrile?
The InChIKey is CYSAMJJSIJDWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN2O/c8-6-2-1-4-10(5-3-9)7(6)11/h1-2,4H,5H2.
What are the key properties of 2-(3-bromo-2-oxo-1-pyridinyl)acetonitrile?
2-(3-bromo-2-oxo-1-pyridinyl)acetonitrile has a molecular weight of 213.03 g/mol, XLogP of 1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-oxo-1-pyridinyl)acetonitrile is sourced from PubChem (CID 14836991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).