3-[(4-bromo-2-oxo-1-pyridinyl)methyl]-5-chlorobenzonitrile

C13H8BrClN2O — CID 135332574

IUPAC3-[(4-bromo-2-oxo-1-pyridinyl)methyl]-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)cc(Cn2ccc(Br)cc2=O)c1
InChIInChI=1S/C13H8BrClN2O/c14-11-1-2-17(13(18)6-11)8-10-3-9(7-16)4-12(15)5-10/h1-6H,8H2
InChIKeyFZVRORDMLOBRST-UHFFFAOYSA-N
MW323.58 g/mol
LogP3.18
Rot. Bonds2

About 3-[(4-bromo-2-oxo-1-pyridinyl)methyl]-5-chlorobenzonitrile

3-[(4-bromo-2-oxo-1-pyridinyl)methyl]-5-chlorobenzonitrile (PubChem CID 135332574) has the molecular formula C13H8BrClN2O and a molecular weight of 323.58 g/mol. Its IUPAC name is 3-[(4-bromo-2-oxo-1-pyridinyl)methyl]-5-chlorobenzonitrile.

Molecular Properties

Compound Name3-[(4-bromo-2-oxo-1-pyridinyl)methyl]-5-chlorobenzonitrile
PubChem CID135332574
Molecular FormulaC13H8BrClN2O
Molecular Weight323.58 g/mol
Exact Mass321.95
IUPAC Name3-[(4-bromo-2-oxo-1-pyridinyl)methyl]-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)cc(Cn2ccc(Br)cc2=O)c1
InChIInChI=1S/C13H8BrClN2O/c14-11-1-2-17(13(18)6-11)8-10-3-9(7-16)4-12(15)5-10/h1-6H,8H2
InChIKeyFZVRORDMLOBRST-UHFFFAOYSA-N
XLogP3.18
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.58
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[(4-bromo-2-oxo-1-pyridinyl)methyl]-5-chlorobenzonitrile 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-[(4-bromo-2-oxo-1-pyridinyl)methyl]-5-chlorobenzonitrile?
The IUPAC name of 3-[(4-bromo-2-oxo-1-pyridinyl)methyl]-5-chlorobenzonitrile (CID 135332574) is 3-[(4-bromo-2-oxo-1-pyridinyl)methyl]-5-chlorobenzonitrile.
What is the SMILES notation for 3-[(4-bromo-2-oxo-1-pyridinyl)methyl]-5-chlorobenzonitrile?
The canonical SMILES for 3-[(4-bromo-2-oxo-1-pyridinyl)methyl]-5-chlorobenzonitrile is N#Cc1cc(Cl)cc(Cn2ccc(Br)cc2=O)c1.
What is the InChIKey of 3-[(4-bromo-2-oxo-1-pyridinyl)methyl]-5-chlorobenzonitrile?
The InChIKey is FZVRORDMLOBRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClN2O/c14-11-1-2-17(13(18)6-11)8-10-3-9(7-16)4-12(15)5-10/h1-6H,8H2.
What are the key properties of 3-[(4-bromo-2-oxo-1-pyridinyl)methyl]-5-chlorobenzonitrile?
3-[(4-bromo-2-oxo-1-pyridinyl)methyl]-5-chlorobenzonitrile has a molecular weight of 323.58 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-oxo-1-pyridinyl)methyl]-5-chlorobenzonitrile is sourced from PubChem (CID 135332574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).