6-(bromomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carbonitrile

C8H5BrF2N2O — CID 118815822

IUPAC6-(bromomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carbonitrile
SMILESN#Cc1cc(C(F)F)c(CBr)[nH]c1=O
InChIInChI=1S/C8H5BrF2N2O/c9-2-6-5(7(10)11)1-4(3-12)8(14)13-6/h1,7H,2H2,(H,13,14)
InChIKeyDYVRPCKYCSZKRS-UHFFFAOYSA-N
MW263.04 g/mol
LogP2.08
Rot. Bonds2

About 6-(bromomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carbonitrile

6-(bromomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 118815822) has the molecular formula C8H5BrF2N2O and a molecular weight of 263.04 g/mol. Its IUPAC name is 6-(bromomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(bromomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID118815822
Molecular FormulaC8H5BrF2N2O
Molecular Weight263.04 g/mol
Exact Mass261.96
IUPAC Name6-(bromomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carbonitrile
SMILESN#Cc1cc(C(F)F)c(CBr)[nH]c1=O
InChIInChI=1S/C8H5BrF2N2O/c9-2-6-5(7(10)11)1-4(3-12)8(14)13-6/h1,7H,2H2,(H,13,14)
InChIKeyDYVRPCKYCSZKRS-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 6-(bromomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-(bromomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carbonitrile (CID 118815822) is 6-(bromomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-(bromomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-(bromomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carbonitrile is N#Cc1cc(C(F)F)c(CBr)[nH]c1=O.
What is the InChIKey of 6-(bromomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is DYVRPCKYCSZKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF2N2O/c9-2-6-5(7(10)11)1-4(3-12)8(14)13-6/h1,7H,2H2,(H,13,14).
What are the key properties of 6-(bromomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carbonitrile?
6-(bromomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-3-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 6-(bromomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 118815822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).