methyl 4-(difluoromethyl)-5-methyl-2-oxo-1H-pyridine-3-carboxylate

C9H9F2NO3 — CID 130084002

IUPACmethyl 4-(difluoromethyl)-5-methyl-2-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)c(C)c[nH]c1=O
InChIInChI=1S/C9H9F2NO3/c1-4-3-12-8(13)6(9(14)15-2)5(4)7(10)11/h3,7H,1-2H3,(H,12,13)
InChIKeyVLDLSOTUPMBMIB-UHFFFAOYSA-N
MW217.17 g/mol
LogP1.41
Rot. Bonds2

About methyl 4-(difluoromethyl)-5-methyl-2-oxo-1H-pyridine-3-carboxylate

methyl 4-(difluoromethyl)-5-methyl-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 130084002) has the molecular formula C9H9F2NO3 and a molecular weight of 217.17 g/mol. Its IUPAC name is methyl 4-(difluoromethyl)-5-methyl-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(difluoromethyl)-5-methyl-2-oxo-1H-pyridine-3-carboxylate
PubChem CID130084002
Molecular FormulaC9H9F2NO3
Molecular Weight217.17 g/mol
Exact Mass217.06
IUPAC Namemethyl 4-(difluoromethyl)-5-methyl-2-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)c(C)c[nH]c1=O
InChIInChI=1S/C9H9F2NO3/c1-4-3-12-8(13)6(9(14)15-2)5(4)7(10)11/h3,7H,1-2H3,(H,12,13)
InChIKeyVLDLSOTUPMBMIB-UHFFFAOYSA-N
XLogP1.41
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.17
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(difluoromethyl)-5-methyl-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 4-(difluoromethyl)-5-methyl-2-oxo-1H-pyridine-3-carboxylate (CID 130084002) is methyl 4-(difluoromethyl)-5-methyl-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(difluoromethyl)-5-methyl-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 4-(difluoromethyl)-5-methyl-2-oxo-1H-pyridine-3-carboxylate is COC(=O)c1c(C(F)F)c(C)c[nH]c1=O.
What is the InChIKey of methyl 4-(difluoromethyl)-5-methyl-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is VLDLSOTUPMBMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO3/c1-4-3-12-8(13)6(9(14)15-2)5(4)7(10)11/h3,7H,1-2H3,(H,12,13).
What are the key properties of methyl 4-(difluoromethyl)-5-methyl-2-oxo-1H-pyridine-3-carboxylate?
methyl 4-(difluoromethyl)-5-methyl-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 217.17 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(difluoromethyl)-5-methyl-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 130084002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).