2-[6-bromo-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile

C8H5BrF2N2O — CID 118998273

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

About 2-[6-bromo-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile

2-[6-bromo-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile (PubChem CID 118998273) has the molecular formula C8H5BrF2N2O and a molecular weight of 263.04 g/mol. Its IUPAC name is 2-[6-bromo-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-bromo-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile
PubChem CID118998273
Molecular FormulaC8H5BrF2N2O
Molecular Weight263.04 g/mol
Exact Mass261.96
IUPAC Name2-[6-bromo-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile
SMILESN#CCc1cc(=O)c(C(F)F)c(Br)[nH]1
InChIInChI=1S/C8H5BrF2N2O/c9-7-6(8(10)11)5(14)3-4(13-7)1-2-12/h3,8H,1H2,(H,13,14)
InChIKeyIHTRERWJLZUNOE-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

2-(Difluoromethyl)-4-hydroxy-3-methylpyridine-6-acetonitrile
CID 118803447
2-(Difluoromethyl)-6-fluoro-4-hydroxypyridine-3-acetonitrile
CID 118832049
2-(Bromomethyl)-6-cyano-3-(difluoromethyl)-4-hydroxypyridine
CID 118832641
2-(Difluoromethyl)-4-hydroxypyridine-6-acetonitrile
CID 118837519
2-(Difluoromethyl)-4-hydroxy-3-(trifluoromethyl)pyridine-6-acetonitrile
CID 118837653
2-(Bromomethyl)-6-(difluoromethyl)-4-hydroxypyridine-3-acetonitrile
CID 118838336
2-(6-Chloro-5-(difluoromethyl)-4-hydroxypyridin-2-yl)acetonitrile
CID 118991390
2-Bromo-3-(difluoromethyl)-6-methylpyridin-4-ol
CID 118992112
2-Bromo-6-(difluoromethyl)-3-(trifluoromethyl)pyridin-4-ol
CID 118997197
2-Bromo-6-(difluoromethyl)-3-methylpyridin-4-ol
CID 119002782
2-Bromo-3-(bromomethyl)-6-(difluoromethyl)pyridin-4-ol
CID 119005516
3-(Difluoromethyl)-4-hydroxy-6-methylpicolinonitrile
CID 119013503

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile?
The IUPAC name of 2-[6-bromo-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile (CID 118998273) is 2-[6-bromo-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile.
What is the SMILES notation for 2-[6-bromo-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile?
The canonical SMILES for 2-[6-bromo-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile is N#CCc1cc(=O)c(C(F)F)c(Br)[nH]1.
What is the InChIKey of 2-[6-bromo-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile?
The InChIKey is IHTRERWJLZUNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF2N2O/c9-7-6(8(10)11)5(14)3-4(13-7)1-2-12/h3,8H,1H2,(H,13,14).
What are the key properties of 2-[6-bromo-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile?
2-[6-bromo-5-(difluoromethyl)-4-oxo-1H-pyridin-2-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-[6-bromo-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile is sourced from PubChem (CID 118998273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).