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

C8H5ClF2N2O — CID 118815545

IUPAC6-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbonitrile
SMILESN#Cc1c[nH]c(CCl)c(C(F)F)c1=O
InChIInChI=1S/C8H5ClF2N2O/c9-1-5-6(8(10)11)7(14)4(2-12)3-13-5/h3,8H,1H2,(H,13,14)
InChIKeyISWZNVBBKWJPFR-UHFFFAOYSA-N
MW218.59 g/mol
LogP1.92
Rot. Bonds2

About 6-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbonitrile

6-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbonitrile (PubChem CID 118815545) has the molecular formula C8H5ClF2N2O and a molecular weight of 218.59 g/mol. Its IUPAC name is 6-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbonitrile
PubChem CID118815545
Molecular FormulaC8H5ClF2N2O
Molecular Weight218.59 g/mol
Exact Mass218.01
IUPAC Name6-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbonitrile
SMILESN#Cc1c[nH]c(CCl)c(C(F)F)c1=O
InChIInChI=1S/C8H5ClF2N2O/c9-1-5-6(8(10)11)7(14)4(2-12)3-13-5/h3,8H,1H2,(H,13,14)
InChIKeyISWZNVBBKWJPFR-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 6-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbonitrile (CID 118815545) is 6-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbonitrile is N#Cc1c[nH]c(CCl)c(C(F)F)c1=O.
What is the InChIKey of 6-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is ISWZNVBBKWJPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF2N2O/c9-1-5-6(8(10)11)7(14)4(2-12)3-13-5/h3,8H,1H2,(H,13,14).
What are the key properties of 6-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbonitrile?
6-(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 6-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 118815545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).