2-(chloromethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonitrile

C8H5ClF2N2O — CID 118821170

IUPAC2-(chloromethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonitrile
SMILESN#Cc1cc(C(F)F)c(=O)[nH]c1CCl
InChIInChI=1S/C8H5ClF2N2O/c9-2-6-4(3-12)1-5(7(10)11)8(14)13-6/h1,7H,2H2,(H,13,14)
InChIKeyZFPDRQCBULMPHS-UHFFFAOYSA-N
MW218.59 g/mol
LogP1.92
Rot. Bonds2

About 2-(chloromethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonitrile

2-(chloromethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonitrile (PubChem CID 118821170) has the molecular formula C8H5ClF2N2O and a molecular weight of 218.59 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonitrile
PubChem CID118821170
Molecular FormulaC8H5ClF2N2O
Molecular Weight218.59 g/mol
Exact Mass218.01
IUPAC Name2-(chloromethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonitrile
SMILESN#Cc1cc(C(F)F)c(=O)[nH]c1CCl
InChIInChI=1S/C8H5ClF2N2O/c9-2-6-4(3-12)1-5(7(10)11)8(14)13-6/h1,7H,2H2,(H,13,14)
InChIKeyZFPDRQCBULMPHS-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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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 2-(chloromethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonitrile (CID 118821170) is 2-(chloromethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonitrile is N#Cc1cc(C(F)F)c(=O)[nH]c1CCl.
What is the InChIKey of 2-(chloromethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is ZFPDRQCBULMPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF2N2O/c9-2-6-4(3-12)1-5(7(10)11)8(14)13-6/h1,7H,2H2,(H,13,14).
What are the key properties of 2-(chloromethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonitrile?
2-(chloromethyl)-5-(difluoromethyl)-6-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)-6-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 118821170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).