methyl 4-cyano-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate

C9H6F2N2O3 — CID 130076956

IUPACmethyl 4-cyano-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c[nH]c(=O)c(C(F)F)c1C#N
InChIInChI=1S/C9H6F2N2O3/c1-16-9(15)5-3-13-8(14)6(7(10)11)4(5)2-12/h3,7H,1H3,(H,13,14)
InChIKeyJAFAEVKPTXIYHH-UHFFFAOYSA-N
MW228.15 g/mol
LogP0.97
Rot. Bonds2

About methyl 4-cyano-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate

methyl 4-cyano-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 130076956) has the molecular formula C9H6F2N2O3 and a molecular weight of 228.15 g/mol. Its IUPAC name is methyl 4-cyano-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate
PubChem CID130076956
Molecular FormulaC9H6F2N2O3
Molecular Weight228.15 g/mol
Exact Mass228.03
IUPAC Namemethyl 4-cyano-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c[nH]c(=O)c(C(F)F)c1C#N
InChIInChI=1S/C9H6F2N2O3/c1-16-9(15)5-3-13-8(14)6(7(10)11)4(5)2-12/h3,7H,1H3,(H,13,14)
InChIKeyJAFAEVKPTXIYHH-UHFFFAOYSA-N
XLogP0.97
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.15
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-cyano-5-(difluoromethyl)-6-oxo-1H-pyridine-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

Related Compounds

methyl 3-cyano-6-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate
CID 130076967
methyl 3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate
CID 130097202
methyl 3-cyano-2-(difluoromethyl)-4-iodobenzoate
CID 131321771
5-(cyanomethyl)-3-(difluoromethyl)-2-oxo-1H-pyridine-4-carbonitrile
CID 118822034
methyl 4-cyano-5-(difluoromethyl)-6-nitropyridine-3-carboxylate
CID 134686079
methyl 5-cyano-4-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 133106211
methyl 5-cyano-6-(difluoromethyl)-4-iodopyridine-3-carboxylate
CID 130077654
methyl 5-cyano-3-(difluoromethoxy)-2-(difluoromethyl)benzoate
CID 134646334
methyl 3-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134646941
methyl 4-cyano-2-(difluoromethyl)-3-methylbenzoate
CID 134646983
methyl 2-cyano-3-(difluoromethyl)-5-hydroxybenzoate
CID 131334678
methyl 2-cyano-5-(difluoromethyl)-3-methylbenzoate
CID 134646972

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 4-cyano-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate (CID 130076956) is methyl 4-cyano-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-cyano-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 4-cyano-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate is COC(=O)c1c[nH]c(=O)c(C(F)F)c1C#N.
What is the InChIKey of methyl 4-cyano-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is JAFAEVKPTXIYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2N2O3/c1-16-9(15)5-3-13-8(14)6(7(10)11)4(5)2-12/h3,7H,1H3,(H,13,14).
What are the key properties of methyl 4-cyano-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate?
methyl 4-cyano-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 228.15 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 130076956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).