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

C8H5ClF2N2O — CID 118991390

IUPAC2-[6-chloro-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile
SMILESN#CCc1cc(=O)c(C(F)F)c(Cl)[nH]1
InChIInChI=1S/C8H5ClF2N2O/c9-7-6(8(10)11)5(14)3-4(13-7)1-2-12/h3,8H,1H2,(H,13,14)
InChIKeyXTNIFBGXOFLJND-UHFFFAOYSA-N
MW218.59 g/mol
LogP2.03
Rot. Bonds2

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

2-[6-chloro-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile (PubChem CID 118991390) has the molecular formula C8H5ClF2N2O and a molecular weight of 218.59 g/mol. Its IUPAC name is 2-[6-chloro-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-chloro-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile
PubChem CID118991390
Molecular FormulaC8H5ClF2N2O
Molecular Weight218.59 g/mol
Exact Mass218.01
IUPAC Name2-[6-chloro-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile
SMILESN#CCc1cc(=O)c(C(F)F)c(Cl)[nH]1
InChIInChI=1S/C8H5ClF2N2O/c9-7-6(8(10)11)5(14)3-4(13-7)1-2-12/h3,8H,1H2,(H,13,14)
InChIKeyXTNIFBGXOFLJND-UHFFFAOYSA-N
XLogP2.03
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.59
LogP ≤ 52.03
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-(Chloromethyl)-6-(difluoromethyl)-4-hydroxypyridine-3-acetonitrile
CID 118821225
2-(Chloromethyl)-3-cyano-6-(difluoromethyl)-4-hydroxypyridine
CID 118821421
2-(Difluoromethyl)-6-fluoro-4-hydroxypyridine-3-acetonitrile
CID 118832049
2-(Difluoromethyl)-4-hydroxypyridine-6-acetonitrile
CID 118837519
2-(Difluoromethyl)-4-hydroxy-3-(trifluoromethyl)pyridine-6-acetonitrile
CID 118837653
2-(Chloromethyl)-3-(difluoromethyl)-4-hydroxypyridine-6-acetonitrile
CID 118849665
2-(Chloromethyl)-6-cyano-3-(difluoromethyl)-4-hydroxypyridine
CID 118854960
2-Chloro-3-(difluoromethyl)-6-methylpyridin-4-ol
CID 118995429
2-(6-Bromo-5-(difluoromethyl)-4-hydroxypyridin-2-yl)acetonitrile
CID 118998273
6-Chloro-5-(difluoromethyl)-4-hydroxypicolinonitrile
CID 119012386
3-(Difluoromethyl)-4-hydroxy-6-methylpicolinonitrile
CID 119013503

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile?
The IUPAC name of 2-[6-chloro-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile (CID 118991390) is 2-[6-chloro-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile.
What is the SMILES notation for 2-[6-chloro-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile?
The canonical SMILES for 2-[6-chloro-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile is N#CCc1cc(=O)c(C(F)F)c(Cl)[nH]1.
What is the InChIKey of 2-[6-chloro-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile?
The InChIKey is XTNIFBGXOFLJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF2N2O/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-chloro-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile?
2-[6-chloro-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile has a molecular weight of 218.59 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile is sourced from PubChem (CID 118991390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).