2-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbaldehyde

C8H6ClF2NO2 — CID 118810208

IUPAC2-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbaldehyde
SMILESO=Cc1cc(=O)[nH]c(CCl)c1C(F)F
InChIInChI=1S/C8H6ClF2NO2/c9-2-5-7(8(10)11)4(3-13)1-6(14)12-5/h1,3,8H,2H2,(H,12,14)
InChIKeyVTMFUZCVQHDMQC-UHFFFAOYSA-N
MW221.59 g/mol
LogP1.86
Rot. Bonds3

About 2-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbaldehyde

2-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbaldehyde (PubChem CID 118810208) has the molecular formula C8H6ClF2NO2 and a molecular weight of 221.59 g/mol. Its IUPAC name is 2-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbaldehyde.

Molecular Properties

Compound Name2-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbaldehyde
PubChem CID118810208
Molecular FormulaC8H6ClF2NO2
Molecular Weight221.59 g/mol
Exact Mass221.01
IUPAC Name2-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbaldehyde
SMILESO=Cc1cc(=O)[nH]c(CCl)c1C(F)F
InChIInChI=1S/C8H6ClF2NO2/c9-2-5-7(8(10)11)4(3-13)1-6(14)12-5/h1,3,8H,2H2,(H,12,14)
InChIKeyVTMFUZCVQHDMQC-UHFFFAOYSA-N
XLogP1.86
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.59
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbaldehyde with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbaldehyde?
The IUPAC name of 2-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbaldehyde (CID 118810208) is 2-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbaldehyde.
What is the SMILES notation for 2-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbaldehyde?
The canonical SMILES for 2-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbaldehyde is O=Cc1cc(=O)[nH]c(CCl)c1C(F)F.
What is the InChIKey of 2-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbaldehyde?
The InChIKey is VTMFUZCVQHDMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF2NO2/c9-2-5-7(8(10)11)4(3-13)1-6(14)12-5/h1,3,8H,2H2,(H,12,14).
What are the key properties of 2-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbaldehyde?
2-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbaldehyde has a molecular weight of 221.59 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbaldehyde is sourced from PubChem (CID 118810208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).