2-[2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetonitrile

C8H5BrF2N2O — CID 118993938

IUPAC2-[2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetonitrile
SMILESN#CCc1cc(=O)[nH]c(Br)c1C(F)F
InChIInChI=1S/C8H5BrF2N2O/c9-7-6(8(10)11)4(1-2-12)3-5(14)13-7/h3,8H,1H2,(H,13,14)
InChIKeyRMWIWBPWAMLHQG-UHFFFAOYSA-N
MW263.04 g/mol
LogP2.14
Rot. Bonds2

About 2-[2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetonitrile

2-[2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetonitrile (PubChem CID 118993938) has the molecular formula C8H5BrF2N2O and a molecular weight of 263.04 g/mol. Its IUPAC name is 2-[2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetonitrile
PubChem CID118993938
Molecular FormulaC8H5BrF2N2O
Molecular Weight263.04 g/mol
Exact Mass261.96
IUPAC Name2-[2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetonitrile
SMILESN#CCc1cc(=O)[nH]c(Br)c1C(F)F
InChIInChI=1S/C8H5BrF2N2O/c9-7-6(8(10)11)4(1-2-12)3-5(14)13-7/h3,8H,1H2,(H,13,14)
InChIKeyRMWIWBPWAMLHQG-UHFFFAOYSA-N
XLogP2.14
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 ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetate
CID 134671753
2-[3-amino-2-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetonitrile
CID 130104803
4-bromo-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carbonitrile
CID 118834494
2-[3-(difluoromethyl)-6-methoxy-2-oxo-1H-pyridin-4-yl]acetonitrile
CID 130083383
2-[6-bromo-2-(bromomethyl)-3-(difluoromethyl)-4-pyridinyl]acetonitrile
CID 130070222
2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carboxylic acid
CID 119022040
2-[2-bromo-6-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetonitrile
CID 130110321
2-[3-(difluoromethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile
CID 134660016
6-bromo-5-(difluoromethyl)-4-nitro-1H-pyridin-2-one
CID 119017611
2-[4-(difluoromethyl)-2-fluoro-6-oxo-1H-pyridin-3-yl]acetonitrile
CID 118835128
2-[3-(difluoromethyl)-2-oxo-1H-pyridin-4-yl]acetonitrile
CID 130097132
2-[3-chloro-4-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetonitrile
CID 130072565

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetonitrile?
The IUPAC name of 2-[2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetonitrile (CID 118993938) is 2-[2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetonitrile?
The canonical SMILES for 2-[2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetonitrile is N#CCc1cc(=O)[nH]c(Br)c1C(F)F.
What is the InChIKey of 2-[2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetonitrile?
The InChIKey is RMWIWBPWAMLHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF2N2O/c9-7-6(8(10)11)4(1-2-12)3-5(14)13-7/h3,8H,1H2,(H,13,14).
What are the key properties of 2-[2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetonitrile?
2-[2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetonitrile has a molecular weight of 263.04 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetonitrile is sourced from PubChem (CID 118993938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).