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

C8H5ClF2N2O — CID 118809846

IUPAC2-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(CCl)[nH]cc(C(F)F)c1=O
InChIInChI=1S/C8H5ClF2N2O/c9-1-6-4(2-12)7(14)5(3-13-6)8(10)11/h3,8H,1H2,(H,13,14)
InChIKeyBADYQFOPXXFSPO-UHFFFAOYSA-N
MW218.59 g/mol
LogP1.92
Rot. Bonds2

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

2-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbonitrile (PubChem CID 118809846) has the molecular formula C8H5ClF2N2O and a molecular weight of 218.59 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbonitrile
PubChem CID118809846
Molecular FormulaC8H5ClF2N2O
Molecular Weight218.59 g/mol
Exact Mass218.01
IUPAC Name2-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(CCl)[nH]cc(C(F)F)c1=O
InChIInChI=1S/C8H5ClF2N2O/c9-1-6-4(2-12)7(14)5(3-13-6)8(10)11/h3,8H,1H2,(H,13,14)
InChIKeyBADYQFOPXXFSPO-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'}

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Related Compounds

2-(cyanomethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbonitrile
CID 130076765
2-(chloromethyl)-5-(difluoromethyl)-3-fluoro-1H-pyridin-4-one
CID 130079469
3-amino-2-(chloromethyl)-5-(difluoromethyl)-1H-pyridin-4-one
CID 130104725
ethyl 2-[3-cyano-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate
CID 134684068
3-(chloromethyl)-5-(difluoromethyl)-2-(hydroxymethyl)-1H-pyridin-4-one
CID 130085159
2-[5-(difluoromethyl)-3-methyl-4-oxo-1H-pyridin-2-yl]acetonitrile
CID 130083845
5-(difluoromethyl)-3-formyl-4-oxo-1H-pyridine-2-carbonitrile
CID 119023722
methyl 2-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
CID 130085281
2-[5-(difluoromethyl)-4-oxo-3-(trifluoromethyl)-1H-pyridin-2-yl]acetonitrile
CID 133102528
3-amino-5-(difluoromethyl)-2-oxo-1H-pyridine-4-carbonitrile
CID 130103221
2-[5-(difluoromethyl)-2-fluoro-4-oxo-1H-pyridin-3-yl]acetonitrile
CID 130079563
5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile
CID 130076689

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 2-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbonitrile (CID 118809846) is 2-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbonitrile is N#Cc1c(CCl)[nH]cc(C(F)F)c1=O.
What is the InChIKey of 2-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is BADYQFOPXXFSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF2N2O/c9-1-6-4(2-12)7(14)5(3-13-6)8(10)11/h3,8H,1H2,(H,13,14).
What are the key properties of 2-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbonitrile?
2-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-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 2-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 118809846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).