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

C8H6ClF2NO2 — CID 130085199

IUPAC5-(chloromethyl)-4-(difluoromethyl)-2-oxo-1H-pyridine-3-carbaldehyde
SMILESO=Cc1c(C(F)F)c(CCl)c[nH]c1=O
InChIInChI=1S/C8H6ClF2NO2/c9-1-4-2-12-8(14)5(3-13)6(4)7(10)11/h2-3,7H,1H2,(H,12,14)
InChIKeyCTYZOHWYULOBBH-UHFFFAOYSA-N
MW221.59 g/mol
LogP1.86
Rot. Bonds3

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

5-(chloromethyl)-4-(difluoromethyl)-2-oxo-1H-pyridine-3-carbaldehyde (PubChem CID 130085199) has the molecular formula C8H6ClF2NO2 and a molecular weight of 221.59 g/mol. Its IUPAC name is 5-(chloromethyl)-4-(difluoromethyl)-2-oxo-1H-pyridine-3-carbaldehyde.

Molecular Properties

Compound Name5-(chloromethyl)-4-(difluoromethyl)-2-oxo-1H-pyridine-3-carbaldehyde
PubChem CID130085199
Molecular FormulaC8H6ClF2NO2
Molecular Weight221.59 g/mol
Exact Mass221.01
IUPAC Name5-(chloromethyl)-4-(difluoromethyl)-2-oxo-1H-pyridine-3-carbaldehyde
SMILESO=Cc1c(C(F)F)c(CCl)c[nH]c1=O
InChIInChI=1S/C8H6ClF2NO2/c9-1-4-2-12-8(14)5(3-13)6(4)7(10)11/h2-3,7H,1H2,(H,12,14)
InChIKeyCTYZOHWYULOBBH-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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Related Compounds

5-chloro-4-(difluoromethyl)-2-oxo-1H-pyridine-3-carbaldehyde
CID 130072642
5-(chloromethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde
CID 130085194
3-(difluoromethyl)-5-iodo-2-oxo-1H-pyridine-4-carbaldehyde
CID 130082829
3-(difluoromethyl)-2-oxo-5-(trifluoromethyl)-1H-pyridine-4-carbaldehyde
CID 130085417
4-(aminomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carbaldehyde
CID 130084651
5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile
CID 130076689
5-(chloromethyl)-2-(difluoromethyl)-3-iodopyridine-4-carbaldehyde
CID 130087542
5-(bromomethyl)-2-(difluoromethyl)-4-oxo-1H-pyridine-3-carbaldehyde
CID 130084873
5-(difluoromethyl)-4-methoxy-2-oxo-1H-pyridine-3-carbaldehyde
CID 130083468
4-(aminomethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde
CID 130084648
5-(chloromethyl)-6-(difluoromethyl)-2-oxo-1H-pyridine-3-carbaldehyde
CID 130085193
5-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde
CID 130084848

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-4-(difluoromethyl)-2-oxo-1H-pyridine-3-carbaldehyde?
The IUPAC name of 5-(chloromethyl)-4-(difluoromethyl)-2-oxo-1H-pyridine-3-carbaldehyde (CID 130085199) is 5-(chloromethyl)-4-(difluoromethyl)-2-oxo-1H-pyridine-3-carbaldehyde.
What is the SMILES notation for 5-(chloromethyl)-4-(difluoromethyl)-2-oxo-1H-pyridine-3-carbaldehyde?
The canonical SMILES for 5-(chloromethyl)-4-(difluoromethyl)-2-oxo-1H-pyridine-3-carbaldehyde is O=Cc1c(C(F)F)c(CCl)c[nH]c1=O.
What is the InChIKey of 5-(chloromethyl)-4-(difluoromethyl)-2-oxo-1H-pyridine-3-carbaldehyde?
The InChIKey is CTYZOHWYULOBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF2NO2/c9-1-4-2-12-8(14)5(3-13)6(4)7(10)11/h2-3,7H,1H2,(H,12,14).
What are the key properties of 5-(chloromethyl)-4-(difluoromethyl)-2-oxo-1H-pyridine-3-carbaldehyde?
5-(chloromethyl)-4-(difluoromethyl)-2-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 5-(chloromethyl)-4-(difluoromethyl)-2-oxo-1H-pyridine-3-carbaldehyde is sourced from PubChem (CID 130085199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).