5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile

C8H5ClF2N2O — CID 130076689

IUPAC5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile
SMILESN#Cc1[nH]cc(CCl)c(=O)c1C(F)F
InChIInChI=1S/C8H5ClF2N2O/c9-1-4-3-13-5(2-12)6(7(4)14)8(10)11/h3,8H,1H2,(H,13,14)
InChIKeyAVCKHSGOHJGATD-UHFFFAOYSA-N
MW218.59 g/mol
LogP1.92
Rot. Bonds2

About 5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile

5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile (PubChem CID 130076689) has the molecular formula C8H5ClF2N2O and a molecular weight of 218.59 g/mol. Its IUPAC name is 5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile
PubChem CID130076689
Molecular FormulaC8H5ClF2N2O
Molecular Weight218.59 g/mol
Exact Mass218.01
IUPAC Name5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile
SMILESN#Cc1[nH]cc(CCl)c(=O)c1C(F)F
InChIInChI=1S/C8H5ClF2N2O/c9-1-4-3-13-5(2-12)6(7(4)14)8(10)11/h3,8H,1H2,(H,13,14)
InChIKeyAVCKHSGOHJGATD-UHFFFAOYSA-N
XLogP1.92
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 ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[6-cyano-5-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetate
CID 134675730
methyl 5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate
CID 130085306
ethyl 2-[5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate
CID 133101823
3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile
CID 119017841
2-[5-(bromomethyl)-3-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile
CID 130084750
5-(chloromethyl)-4-(difluoromethyl)-2-oxo-1H-pyridine-3-carbaldehyde
CID 130085199
5-(cyanomethyl)-3-(difluoromethyl)-2-oxo-1H-pyridine-4-carbonitrile
CID 118822034
2-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbonitrile
CID 118809846
5-(difluoromethyl)-3-formyl-4-oxo-1H-pyridine-2-carbonitrile
CID 119023722
2-[4-(difluoromethyl)-5-methyl-6-oxo-1H-pyridin-3-yl]acetonitrile
CID 130083854
4-(chloromethyl)-3-(difluoromethyl)pyridine-2-carbonitrile
CID 130095951
2-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethyl)-1H-pyridin-4-one
CID 130085038

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile?
The IUPAC name of 5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile (CID 130076689) is 5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile.
What is the SMILES notation for 5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile?
The canonical SMILES for 5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile is N#Cc1[nH]cc(CCl)c(=O)c1C(F)F.
What is the InChIKey of 5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile?
The InChIKey is AVCKHSGOHJGATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF2N2O/c9-1-4-3-13-5(2-12)6(7(4)14)8(10)11/h3,8H,1H2,(H,13,14).
What are the key properties of 5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile?
5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile has a molecular weight of 218.59 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile is sourced from PubChem (CID 130076689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).