methyl 2-chloro-5-fluoro-1-methyl-6-oxopyridine-3-carboxylate

C8H7ClFNO3 — CID 66674383

IUPACmethyl 2-chloro-5-fluoro-1-methyl-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(F)c(=O)n(C)c1Cl
InChIInChI=1S/C8H7ClFNO3/c1-11-6(9)4(8(13)14-2)3-5(10)7(11)12/h3H,1-2H3
InChIKeyNSOSKLUINXGABQ-UHFFFAOYSA-N
MW219.60 g/mol
LogP0.96
Rot. Bonds1

About methyl 2-chloro-5-fluoro-1-methyl-6-oxopyridine-3-carboxylate

methyl 2-chloro-5-fluoro-1-methyl-6-oxopyridine-3-carboxylate (PubChem CID 66674383) has the molecular formula C8H7ClFNO3 and a molecular weight of 219.60 g/mol. Its IUPAC name is methyl 2-chloro-5-fluoro-1-methyl-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-5-fluoro-1-methyl-6-oxopyridine-3-carboxylate
PubChem CID66674383
Molecular FormulaC8H7ClFNO3
Molecular Weight219.60 g/mol
Exact Mass219.01
IUPAC Namemethyl 2-chloro-5-fluoro-1-methyl-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(F)c(=O)n(C)c1Cl
InChIInChI=1S/C8H7ClFNO3/c1-11-6(9)4(8(13)14-2)3-5(10)7(11)12/h3H,1-2H3
InChIKeyNSOSKLUINXGABQ-UHFFFAOYSA-N
XLogP0.96
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.60
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 2-chloro-5-fluoro-1-methyl-6-oxopyridine-3-carboxylate 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 methyl 2-chloro-5-fluoro-1-methyl-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 2-chloro-5-fluoro-1-methyl-6-oxopyridine-3-carboxylate (CID 66674383) is methyl 2-chloro-5-fluoro-1-methyl-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 2-chloro-5-fluoro-1-methyl-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 2-chloro-5-fluoro-1-methyl-6-oxopyridine-3-carboxylate is COC(=O)c1cc(F)c(=O)n(C)c1Cl.
What is the InChIKey of methyl 2-chloro-5-fluoro-1-methyl-6-oxopyridine-3-carboxylate?
The InChIKey is NSOSKLUINXGABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClFNO3/c1-11-6(9)4(8(13)14-2)3-5(10)7(11)12/h3H,1-2H3.
What are the key properties of methyl 2-chloro-5-fluoro-1-methyl-6-oxopyridine-3-carboxylate?
methyl 2-chloro-5-fluoro-1-methyl-6-oxopyridine-3-carboxylate has a molecular weight of 219.60 g/mol, XLogP of 0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-fluoro-1-methyl-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 66674383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).