methyl 4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxylate

C9H9F2NO3 — CID 137377285

IUPACmethyl 4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cn(C)c(=O)cc1C(F)F
InChIInChI=1S/C9H9F2NO3/c1-12-4-6(9(14)15-2)5(8(10)11)3-7(12)13/h3-4,8H,1-2H3
InChIKeyBSXMSEBKIONTJO-UHFFFAOYSA-N
MW217.17 g/mol
LogP1.11
Rot. Bonds2

About methyl 4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxylate

methyl 4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxylate (PubChem CID 137377285) has the molecular formula C9H9F2NO3 and a molecular weight of 217.17 g/mol. Its IUPAC name is methyl 4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxylate
PubChem CID137377285
Molecular FormulaC9H9F2NO3
Molecular Weight217.17 g/mol
Exact Mass217.06
IUPAC Namemethyl 4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cn(C)c(=O)cc1C(F)F
InChIInChI=1S/C9H9F2NO3/c1-12-4-6(9(14)15-2)5(8(10)11)3-7(12)13/h3-4,8H,1-2H3
InChIKeyBSXMSEBKIONTJO-UHFFFAOYSA-N
XLogP1.11
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.17
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxylate (CID 137377285) is methyl 4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxylate is COC(=O)c1cn(C)c(=O)cc1C(F)F.
What is the InChIKey of methyl 4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxylate?
The InChIKey is BSXMSEBKIONTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO3/c1-12-4-6(9(14)15-2)5(8(10)11)3-7(12)13/h3-4,8H,1-2H3.
What are the key properties of methyl 4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxylate?
methyl 4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxylate has a molecular weight of 217.17 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 137377285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).