2-(bromomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbonitrile

C8H5BrF2N2O — CID 118810079

IUPAC2-(bromomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbonitrile
SMILESN#Cc1cc(=O)[nH]c(CBr)c1C(F)F
InChIInChI=1S/C8H5BrF2N2O/c9-2-5-7(8(10)11)4(3-12)1-6(14)13-5/h1,8H,2H2,(H,13,14)
InChIKeyPFDIMNIMOXVKID-UHFFFAOYSA-N
MW263.04 g/mol
LogP2.08
Rot. Bonds2

About 2-(bromomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbonitrile

2-(bromomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbonitrile (PubChem CID 118810079) has the molecular formula C8H5BrF2N2O and a molecular weight of 263.04 g/mol. Its IUPAC name is 2-(bromomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(bromomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbonitrile
PubChem CID118810079
Molecular FormulaC8H5BrF2N2O
Molecular Weight263.04 g/mol
Exact Mass261.96
IUPAC Name2-(bromomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbonitrile
SMILESN#Cc1cc(=O)[nH]c(CBr)c1C(F)F
InChIInChI=1S/C8H5BrF2N2O/c9-2-5-7(8(10)11)4(3-12)1-6(14)13-5/h1,8H,2H2,(H,13,14)
InChIKeyPFDIMNIMOXVKID-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbonitrile?
The IUPAC name of 2-(bromomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbonitrile (CID 118810079) is 2-(bromomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbonitrile.
What is the SMILES notation for 2-(bromomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbonitrile?
The canonical SMILES for 2-(bromomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbonitrile is N#Cc1cc(=O)[nH]c(CBr)c1C(F)F.
What is the InChIKey of 2-(bromomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbonitrile?
The InChIKey is PFDIMNIMOXVKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF2N2O/c9-2-5-7(8(10)11)4(3-12)1-6(14)13-5/h1,8H,2H2,(H,13,14).
What are the key properties of 2-(bromomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbonitrile?
2-(bromomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbonitrile has a molecular weight of 263.04 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbonitrile is sourced from PubChem (CID 118810079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).