methyl 3-cyano-6-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate

C9H6F2N2O3 — CID 130076967

IUPACmethyl 3-cyano-6-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate
SMILESCOC(=O)c1cc(C(F)F)[nH]c(=O)c1C#N
InChIInChI=1S/C9H6F2N2O3/c1-16-9(15)4-2-6(7(10)11)13-8(14)5(4)3-12/h2,7H,1H3,(H,13,14)
InChIKeyRLUZHCPXVJHCGB-UHFFFAOYSA-N
MW228.15 g/mol
LogP0.97
Rot. Bonds2

About methyl 3-cyano-6-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate

methyl 3-cyano-6-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate (PubChem CID 130076967) has the molecular formula C9H6F2N2O3 and a molecular weight of 228.15 g/mol. Its IUPAC name is methyl 3-cyano-6-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyano-6-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate
PubChem CID130076967
Molecular FormulaC9H6F2N2O3
Molecular Weight228.15 g/mol
Exact Mass228.03
IUPAC Namemethyl 3-cyano-6-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate
SMILESCOC(=O)c1cc(C(F)F)[nH]c(=O)c1C#N
InChIInChI=1S/C9H6F2N2O3/c1-16-9(15)4-2-6(7(10)11)13-8(14)5(4)3-12/h2,7H,1H3,(H,13,14)
InChIKeyRLUZHCPXVJHCGB-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

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Related Compounds

methyl 2-[3-cyano-6-(difluoromethyl)-2-oxo-1H-pyridin-4-yl]acetate
CID 134686450
methyl 6-(difluoromethyl)-3-methoxy-2-oxo-1H-pyridine-4-carboxylate
CID 133103363
methyl 2-cyano-3-(difluoromethyl)-5-hydroxybenzoate
CID 131334678
methyl 4-cyano-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate
CID 130076956
methyl 2-cyano-5-(difluoromethyl)-3-methylbenzoate
CID 134646972
methyl 6-bromo-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate
CID 130110453
methyl 3-cyano-2-methoxy-6-oxo-1H-pyridine-4-carboxylate
CID 14741748
methyl 3-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134646941
methyl 2-cyano-3-(difluoromethoxy)-5-(difluoromethyl)benzoate
CID 134646545
4-cyclopropyl-6-(difluoromethyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 7017241
methyl 5-cyano-3-(difluoromethyl)-2-hydroxybenzoate
CID 131561802
methyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134649599

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-6-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate?
The IUPAC name of methyl 3-cyano-6-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate (CID 130076967) is methyl 3-cyano-6-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-cyano-6-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate?
The canonical SMILES for methyl 3-cyano-6-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate is COC(=O)c1cc(C(F)F)[nH]c(=O)c1C#N.
What is the InChIKey of methyl 3-cyano-6-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate?
The InChIKey is RLUZHCPXVJHCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2N2O3/c1-16-9(15)4-2-6(7(10)11)13-8(14)5(4)3-12/h2,7H,1H3,(H,13,14).
What are the key properties of methyl 3-cyano-6-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate?
methyl 3-cyano-6-(difluoromethyl)-2-oxo-1H-pyridine-4-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 3-cyano-6-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate is sourced from PubChem (CID 130076967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).