3-(difluoromethyl)-4-methyl-5-nitropyridine-2-carboxylic acid

C8H6F2N2O4 — CID 130088338

IUPAC3-(difluoromethyl)-4-methyl-5-nitropyridine-2-carboxylic acid
SMILESCc1c([N+](=O)[O-])cnc(C(=O)O)c1C(F)F
InChIInChI=1S/C8H6F2N2O4/c1-3-4(12(15)16)2-11-6(8(13)14)5(3)7(9)10/h2,7H,1H3,(H,13,14)
InChIKeyXHBQQFRYJXEBPK-UHFFFAOYSA-N
MW232.14 g/mol
LogP1.93
Rot. Bonds3

About 3-(difluoromethyl)-4-methyl-5-nitropyridine-2-carboxylic acid

3-(difluoromethyl)-4-methyl-5-nitropyridine-2-carboxylic acid (PubChem CID 130088338) has the molecular formula C8H6F2N2O4 and a molecular weight of 232.14 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-methyl-5-nitropyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(difluoromethyl)-4-methyl-5-nitropyridine-2-carboxylic acid
PubChem CID130088338
Molecular FormulaC8H6F2N2O4
Molecular Weight232.14 g/mol
Exact Mass232.03
IUPAC Name3-(difluoromethyl)-4-methyl-5-nitropyridine-2-carboxylic acid
SMILESCc1c([N+](=O)[O-])cnc(C(=O)O)c1C(F)F
InChIInChI=1S/C8H6F2N2O4/c1-3-4(12(15)16)2-11-6(8(13)14)5(3)7(9)10/h2,7H,1H3,(H,13,14)
InChIKeyXHBQQFRYJXEBPK-UHFFFAOYSA-N
XLogP1.93
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.14
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-(difluoromethyl)-3-methoxy-5-nitropyridine-2-carboxylic acid
CID 118806375
2-bromo-3-(difluoromethyl)-4-methyl-5-nitropyridine
CID 118998930
[3-(difluoromethyl)-4-methyl-5-nitro-2-pyridinyl]methanol
CID 130088275
2-bromo-4-(difluoromethyl)-5-nitropyridine-3-carboxylic acid
CID 118992528
5-bromo-3-(difluoromethyl)-4-nitropyridine-2-carboxylic acid
CID 130069949
2-chloro-3-(difluoromethyl)-5-nitropyridine-4-carboxylic acid
CID 119025116
3-bromo-4-(difluoromethyl)-2-methyl-5-nitropyridine
CID 130069118
3-methyl-4-nitropyridine-2-carboxylic acid
CID 21297413
5-(difluoromethyl)-4-fluoro-3-nitropyridine-2-carboxylic acid
CID 130081512
ethyl 2-[3-(difluoromethyl)-2-fluoro-5-nitro-4-pyridinyl]acetate
CID 133104496
2-bromo-4-(difluoromethyl)-5-methylpyridine-3-carboxylic acid
CID 118994788
methyl 3-(difluoromethyl)-5-methyl-4-nitropyridine-2-carboxylate
CID 133099156

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-methyl-5-nitropyridine-2-carboxylic acid?
The IUPAC name of 3-(difluoromethyl)-4-methyl-5-nitropyridine-2-carboxylic acid (CID 130088338) is 3-(difluoromethyl)-4-methyl-5-nitropyridine-2-carboxylic acid.
What is the SMILES notation for 3-(difluoromethyl)-4-methyl-5-nitropyridine-2-carboxylic acid?
The canonical SMILES for 3-(difluoromethyl)-4-methyl-5-nitropyridine-2-carboxylic acid is Cc1c([N+](=O)[O-])cnc(C(=O)O)c1C(F)F.
What is the InChIKey of 3-(difluoromethyl)-4-methyl-5-nitropyridine-2-carboxylic acid?
The InChIKey is XHBQQFRYJXEBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2N2O4/c1-3-4(12(15)16)2-11-6(8(13)14)5(3)7(9)10/h2,7H,1H3,(H,13,14).
What are the key properties of 3-(difluoromethyl)-4-methyl-5-nitropyridine-2-carboxylic acid?
3-(difluoromethyl)-4-methyl-5-nitropyridine-2-carboxylic acid has a molecular weight of 232.14 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-methyl-5-nitropyridine-2-carboxylic acid is sourced from PubChem (CID 130088338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).