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

C8H6F2N2O4 — CID 130088351

IUPAC5-(difluoromethyl)-2-methyl-3-nitropyridine-4-carboxylic acid
SMILESCc1ncc(C(F)F)c(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C8H6F2N2O4/c1-3-6(12(15)16)5(8(13)14)4(2-11-3)7(9)10/h2,7H,1H3,(H,13,14)
InChIKeyFDGPQKSPVASGCZ-UHFFFAOYSA-N
MW232.14 g/mol
LogP1.93
Rot. Bonds3

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

5-(difluoromethyl)-2-methyl-3-nitropyridine-4-carboxylic acid (PubChem CID 130088351) has the molecular formula C8H6F2N2O4 and a molecular weight of 232.14 g/mol. Its IUPAC name is 5-(difluoromethyl)-2-methyl-3-nitropyridine-4-carboxylic acid.

Molecular Properties

Compound Name5-(difluoromethyl)-2-methyl-3-nitropyridine-4-carboxylic acid
PubChem CID130088351
Molecular FormulaC8H6F2N2O4
Molecular Weight232.14 g/mol
Exact Mass232.03
IUPAC Name5-(difluoromethyl)-2-methyl-3-nitropyridine-4-carboxylic acid
SMILESCc1ncc(C(F)F)c(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C8H6F2N2O4/c1-3-6(12(15)16)5(8(13)14)4(2-11-3)7(9)10/h2,7H,1H3,(H,13,14)
InChIKeyFDGPQKSPVASGCZ-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

5-(difluoromethyl)-2-methyl-4-nitropyridine-3-carboxamide
CID 133098851
5-(difluoromethyl)-4-fluoro-3-nitropyridine-2-carboxylic acid
CID 130081512
4-bromo-5-(difluoromethyl)-2-nitropyridine-3-carboxylic acid
CID 118844275
4-(difluoromethyl)-6-methyl-5-nitropyridin-3-amine
CID 130106268
2-(difluoromethyl)-5-methoxy-4-nitropyridine-3-carboxylic acid
CID 118831830
5-(difluoromethyl)-2-methyl-4-nitropyridine-3-sulfonamide
CID 133098943
6-(difluoromethyl)-4-methyl-5-nitropyridine-3-carboxylic acid
CID 118815166
2-bromo-5-(difluoromethyl)-3-methyl-4-nitropyridine
CID 119020785
3-(difluoromethyl)-5-hydroxy-2-methylpyridine-4-carboxylic acid
CID 130083946
ethyl 5-(difluoromethyl)-2-iodo-4-nitropyridine-3-carboxylate
CID 133101586
(4,6-dimethyl-5-nitro-3-pyridinyl)boronic acid
CID 140921399
4-(difluoromethyl)-6-methyl-5-nitropyridine-2-carbonyl chloride
CID 133099090

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-2-methyl-3-nitropyridine-4-carboxylic acid?
The IUPAC name of 5-(difluoromethyl)-2-methyl-3-nitropyridine-4-carboxylic acid (CID 130088351) is 5-(difluoromethyl)-2-methyl-3-nitropyridine-4-carboxylic acid.
What is the SMILES notation for 5-(difluoromethyl)-2-methyl-3-nitropyridine-4-carboxylic acid?
The canonical SMILES for 5-(difluoromethyl)-2-methyl-3-nitropyridine-4-carboxylic acid is Cc1ncc(C(F)F)c(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 5-(difluoromethyl)-2-methyl-3-nitropyridine-4-carboxylic acid?
The InChIKey is FDGPQKSPVASGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2N2O4/c1-3-6(12(15)16)5(8(13)14)4(2-11-3)7(9)10/h2,7H,1H3,(H,13,14).
What are the key properties of 5-(difluoromethyl)-2-methyl-3-nitropyridine-4-carboxylic acid?
5-(difluoromethyl)-2-methyl-3-nitropyridine-4-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 5-(difluoromethyl)-2-methyl-3-nitropyridine-4-carboxylic acid is sourced from PubChem (CID 130088351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).