methyl 3-(difluoromethyl)-5-methyl-4-nitropyridine-2-carboxylate

C9H8F2N2O4 — CID 133099156

IUPACmethyl 3-(difluoromethyl)-5-methyl-4-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ncc(C)c([N+](=O)[O-])c1C(F)F
InChIInChI=1S/C9H8F2N2O4/c1-4-3-12-6(9(14)17-2)5(8(10)11)7(4)13(15)16/h3,8H,1-2H3
InChIKeyGJSNCDLLHSJGGR-UHFFFAOYSA-N
MW246.17 g/mol
LogP2.02
Rot. Bonds3

About methyl 3-(difluoromethyl)-5-methyl-4-nitropyridine-2-carboxylate

methyl 3-(difluoromethyl)-5-methyl-4-nitropyridine-2-carboxylate (PubChem CID 133099156) has the molecular formula C9H8F2N2O4 and a molecular weight of 246.17 g/mol. Its IUPAC name is methyl 3-(difluoromethyl)-5-methyl-4-nitropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(difluoromethyl)-5-methyl-4-nitropyridine-2-carboxylate
PubChem CID133099156
Molecular FormulaC9H8F2N2O4
Molecular Weight246.17 g/mol
Exact Mass246.05
IUPAC Namemethyl 3-(difluoromethyl)-5-methyl-4-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ncc(C)c([N+](=O)[O-])c1C(F)F
InChIInChI=1S/C9H8F2N2O4/c1-4-3-12-6(9(14)17-2)5(8(10)11)7(4)13(15)16/h3,8H,1-2H3
InChIKeyGJSNCDLLHSJGGR-UHFFFAOYSA-N
XLogP2.02
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.17
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(difluoromethyl)-4-iodo-5-methylpyridine-2-carboxylate
CID 130086290
2-bromo-3-(difluoromethyl)-5-methyl-4-nitropyridine
CID 119021197
methyl 5-(difluoromethyl)-3-nitropyridine-2-carboxylate
CID 134673314
2-(difluoromethyl)-3-methoxy-5-methyl-4-nitropyridine
CID 118814781
methyl 4-(difluoromethyl)-5-hydroxy-3-methoxypyridine-2-carboxylate
CID 133103562
methyl 3-(difluoromethyl)-5-fluoro-4-methoxypyridine-2-carboxylate
CID 133105353
methyl 5-amino-4-(difluoromethyl)-3-methoxypyridine-2-carboxylate
CID 134671357
5-bromo-3-(difluoromethyl)-4-nitropyridine-2-carboxylic acid
CID 130069949
methyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-3-carboxylate
CID 133102814
methyl 5-cyano-3-(difluoromethyl)-4-iodopyridine-2-carboxylate
CID 130077669
ethyl 4-(difluoromethyl)-6-methoxy-5-nitropyridine-3-carboxylate
CID 133099296
methyl 4-(difluoromethyl)-3-hydroxy-5-methoxypyridine-2-carboxylate
CID 133103469

Frequently Asked Questions

What is the IUPAC name of methyl 3-(difluoromethyl)-5-methyl-4-nitropyridine-2-carboxylate?
The IUPAC name of methyl 3-(difluoromethyl)-5-methyl-4-nitropyridine-2-carboxylate (CID 133099156) is methyl 3-(difluoromethyl)-5-methyl-4-nitropyridine-2-carboxylate.
What is the SMILES notation for methyl 3-(difluoromethyl)-5-methyl-4-nitropyridine-2-carboxylate?
The canonical SMILES for methyl 3-(difluoromethyl)-5-methyl-4-nitropyridine-2-carboxylate is COC(=O)c1ncc(C)c([N+](=O)[O-])c1C(F)F.
What is the InChIKey of methyl 3-(difluoromethyl)-5-methyl-4-nitropyridine-2-carboxylate?
The InChIKey is GJSNCDLLHSJGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O4/c1-4-3-12-6(9(14)17-2)5(8(10)11)7(4)13(15)16/h3,8H,1-2H3.
What are the key properties of methyl 3-(difluoromethyl)-5-methyl-4-nitropyridine-2-carboxylate?
methyl 3-(difluoromethyl)-5-methyl-4-nitropyridine-2-carboxylate has a molecular weight of 246.17 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(difluoromethyl)-5-methyl-4-nitropyridine-2-carboxylate is sourced from PubChem (CID 133099156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).