2-[2-bromo-6-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetonitrile

C8H5BrF2N2O — CID 130110321

IUPAC2-[2-bromo-6-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetonitrile
SMILESN#CCc1c(Br)[nH]c(C(F)F)cc1=O
InChIInChI=1S/C8H5BrF2N2O/c9-7-4(1-2-12)6(14)3-5(13-7)8(10)11/h3,8H,1H2,(H,13,14)
InChIKeyAPUABAAOIUMUTA-UHFFFAOYSA-N
MW263.04 g/mol
LogP2.14
Rot. Bonds2

About 2-[2-bromo-6-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetonitrile

2-[2-bromo-6-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetonitrile (PubChem CID 130110321) has the molecular formula C8H5BrF2N2O and a molecular weight of 263.04 g/mol. Its IUPAC name is 2-[2-bromo-6-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-bromo-6-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetonitrile
PubChem CID130110321
Molecular FormulaC8H5BrF2N2O
Molecular Weight263.04 g/mol
Exact Mass261.96
IUPAC Name2-[2-bromo-6-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetonitrile
SMILESN#CCc1c(Br)[nH]c(C(F)F)cc1=O
InChIInChI=1S/C8H5BrF2N2O/c9-7-4(1-2-12)6(14)3-5(13-7)8(10)11/h3,8H,1H2,(H,13,14)
InChIKeyAPUABAAOIUMUTA-UHFFFAOYSA-N
XLogP2.14
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.04
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[2-bromo-6-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]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-[2-bromo-6-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetonitrile?
The IUPAC name of 2-[2-bromo-6-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetonitrile (CID 130110321) is 2-[2-bromo-6-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetonitrile.
What is the SMILES notation for 2-[2-bromo-6-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetonitrile?
The canonical SMILES for 2-[2-bromo-6-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetonitrile is N#CCc1c(Br)[nH]c(C(F)F)cc1=O.
What is the InChIKey of 2-[2-bromo-6-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetonitrile?
The InChIKey is APUABAAOIUMUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF2N2O/c9-7-4(1-2-12)6(14)3-5(13-7)8(10)11/h3,8H,1H2,(H,13,14).
What are the key properties of 2-[2-bromo-6-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetonitrile?
2-[2-bromo-6-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetonitrile has a molecular weight of 263.04 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetonitrile is sourced from PubChem (CID 130110321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).