1-[(2-bromo-6-fluorophenyl)methyl]-2-oxopyridine-3-carbonitrile

C13H8BrFN2O — CID 84594220

IUPAC1-[(2-bromo-6-fluorophenyl)methyl]-2-oxopyridine-3-carbonitrile
SMILESN#Cc1cccn(Cc2c(F)cccc2Br)c1=O
InChIInChI=1S/C13H8BrFN2O/c14-11-4-1-5-12(15)10(11)8-17-6-2-3-9(7-16)13(17)18/h1-6H,8H2
InChIKeyJDIKPXIRDRLSBR-UHFFFAOYSA-N
MW307.12 g/mol
LogP2.67
Rot. Bonds2

About 1-[(2-bromo-6-fluorophenyl)methyl]-2-oxopyridine-3-carbonitrile

1-[(2-bromo-6-fluorophenyl)methyl]-2-oxopyridine-3-carbonitrile (PubChem CID 84594220) has the molecular formula C13H8BrFN2O and a molecular weight of 307.12 g/mol. Its IUPAC name is 1-[(2-bromo-6-fluorophenyl)methyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(2-bromo-6-fluorophenyl)methyl]-2-oxopyridine-3-carbonitrile
PubChem CID84594220
Molecular FormulaC13H8BrFN2O
Molecular Weight307.12 g/mol
Exact Mass305.98
IUPAC Name1-[(2-bromo-6-fluorophenyl)methyl]-2-oxopyridine-3-carbonitrile
SMILESN#Cc1cccn(Cc2c(F)cccc2Br)c1=O
InChIInChI=1S/C13H8BrFN2O/c14-11-4-1-5-12(15)10(11)8-17-6-2-3-9(7-16)13(17)18/h1-6H,8H2
InChIKeyJDIKPXIRDRLSBR-UHFFFAOYSA-N
XLogP2.67
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.12
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-6-fluorophenyl)methyl]-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[(2-bromo-6-fluorophenyl)methyl]-2-oxopyridine-3-carbonitrile (CID 84594220) is 1-[(2-bromo-6-fluorophenyl)methyl]-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[(2-bromo-6-fluorophenyl)methyl]-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[(2-bromo-6-fluorophenyl)methyl]-2-oxopyridine-3-carbonitrile is N#Cc1cccn(Cc2c(F)cccc2Br)c1=O.
What is the InChIKey of 1-[(2-bromo-6-fluorophenyl)methyl]-2-oxopyridine-3-carbonitrile?
The InChIKey is JDIKPXIRDRLSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN2O/c14-11-4-1-5-12(15)10(11)8-17-6-2-3-9(7-16)13(17)18/h1-6H,8H2.
What are the key properties of 1-[(2-bromo-6-fluorophenyl)methyl]-2-oxopyridine-3-carbonitrile?
1-[(2-bromo-6-fluorophenyl)methyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 307.12 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-6-fluorophenyl)methyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 84594220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).