4-[3-(bromomethyl)-2-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

C14H10BrFN2O — CID 168585480

IUPAC4-[3-(bromomethyl)-2-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1cc(-c2cccc(CBr)c2F)c(C#N)c(=O)[nH]1
InChIInChI=1S/C14H10BrFN2O/c1-8-5-11(12(7-17)14(19)18-8)10-4-2-3-9(6-15)13(10)16/h2-5H,6H2,1H3,(H,18,19)
InChIKeyIRZFGQLYYVWECI-UHFFFAOYSA-N
MW321.15 g/mol
LogP3.26
Rot. Bonds2

About 4-[3-(bromomethyl)-2-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

4-[3-(bromomethyl)-2-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 168585480) has the molecular formula C14H10BrFN2O and a molecular weight of 321.15 g/mol. Its IUPAC name is 4-[3-(bromomethyl)-2-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[3-(bromomethyl)-2-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID168585480
Molecular FormulaC14H10BrFN2O
Molecular Weight321.15 g/mol
Exact Mass320.00
IUPAC Name4-[3-(bromomethyl)-2-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1cc(-c2cccc(CBr)c2F)c(C#N)c(=O)[nH]1
InChIInChI=1S/C14H10BrFN2O/c1-8-5-11(12(7-17)14(19)18-8)10-4-2-3-9(6-15)13(10)16/h2-5H,6H2,1H3,(H,18,19)
InChIKeyIRZFGQLYYVWECI-UHFFFAOYSA-N
XLogP3.26
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.15
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-[3-(bromomethyl)-2-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-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

Related Compounds

4-[2-(bromomethyl)-3-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585486
4-(3-chloro-2-fluorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584512
4-[2-(2,2-difluoroethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585452
4-[2-[(dimethylamino)methyl]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586524
4-[2-(difluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585529
4-(3-fluoro-2-methoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585469
4-[3-cyano-4-(dimethylamino)-2-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585918
4-[3-(2-fluorophenyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584670
4-(3-bromo-2-fluoro-5-methylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585178
6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile
CID 168584507
4-[2-fluoro-4-methyl-3-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586078
4-(5-chloro-2-fluorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584801

Frequently Asked Questions

What is the IUPAC name of 4-[3-(bromomethyl)-2-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-[3-(bromomethyl)-2-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (CID 168585480) is 4-[3-(bromomethyl)-2-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-[3-(bromomethyl)-2-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-[3-(bromomethyl)-2-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is Cc1cc(-c2cccc(CBr)c2F)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-[3-(bromomethyl)-2-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is IRZFGQLYYVWECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2O/c1-8-5-11(12(7-17)14(19)18-8)10-4-2-3-9(6-15)13(10)16/h2-5H,6H2,1H3,(H,18,19).
What are the key properties of 4-[3-(bromomethyl)-2-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
4-[3-(bromomethyl)-2-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 321.15 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(bromomethyl)-2-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 168585480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).