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

C8H6ClF2NO2 — CID 118832646

IUPAC6-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbaldehyde
SMILESO=Cc1c[nH]c(CCl)c(C(F)F)c1=O
InChIInChI=1S/C8H6ClF2NO2/c9-1-5-6(8(10)11)7(14)4(3-13)2-12-5/h2-3,8H,1H2,(H,12,14)
InChIKeyMXFPSVAXYVNXCU-UHFFFAOYSA-N
MW221.59 g/mol
LogP1.86
Rot. Bonds3

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

6-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbaldehyde (PubChem CID 118832646) has the molecular formula C8H6ClF2NO2 and a molecular weight of 221.59 g/mol. Its IUPAC name is 6-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbaldehyde
PubChem CID118832646
Molecular FormulaC8H6ClF2NO2
Molecular Weight221.59 g/mol
Exact Mass221.01
IUPAC Name6-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbaldehyde
SMILESO=Cc1c[nH]c(CCl)c(C(F)F)c1=O
InChIInChI=1S/C8H6ClF2NO2/c9-1-5-6(8(10)11)7(14)4(3-13)2-12-5/h2-3,8H,1H2,(H,12,14)
InChIKeyMXFPSVAXYVNXCU-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'}

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Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbaldehyde?
The IUPAC name of 6-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbaldehyde (CID 118832646) is 6-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbaldehyde.
What is the SMILES notation for 6-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbaldehyde?
The canonical SMILES for 6-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbaldehyde is O=Cc1c[nH]c(CCl)c(C(F)F)c1=O.
What is the InChIKey of 6-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbaldehyde?
The InChIKey is MXFPSVAXYVNXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF2NO2/c9-1-5-6(8(10)11)7(14)4(3-13)2-12-5/h2-3,8H,1H2,(H,12,14).
What are the key properties of 6-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbaldehyde?
6-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-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 6-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbaldehyde is sourced from PubChem (CID 118832646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).