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

C8H6F2N2O4 — CID 118815166

IUPAC6-(difluoromethyl)-4-methyl-5-nitropyridine-3-carboxylic acid
SMILESCc1c(C(=O)O)cnc(C(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8H6F2N2O4/c1-3-4(8(13)14)2-11-5(7(9)10)6(3)12(15)16/h2,7H,1H3,(H,13,14)
InChIKeyQQYKCHQZLVHSOY-UHFFFAOYSA-N
MW232.14 g/mol
LogP1.93
Rot. Bonds3

About 6-(difluoromethyl)-4-methyl-5-nitropyridine-3-carboxylic acid

6-(difluoromethyl)-4-methyl-5-nitropyridine-3-carboxylic acid (PubChem CID 118815166) has the molecular formula C8H6F2N2O4 and a molecular weight of 232.14 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-methyl-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(difluoromethyl)-4-methyl-5-nitropyridine-3-carboxylic acid
PubChem CID118815166
Molecular FormulaC8H6F2N2O4
Molecular Weight232.14 g/mol
Exact Mass232.03
IUPAC Name6-(difluoromethyl)-4-methyl-5-nitropyridine-3-carboxylic acid
SMILESCc1c(C(=O)O)cnc(C(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8H6F2N2O4/c1-3-4(8(13)14)2-11-5(7(9)10)6(3)12(15)16/h2,7H,1H3,(H,13,14)
InChIKeyQQYKCHQZLVHSOY-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-chloro-6-(difluoromethyl)-5-nitropyridine-3-carboxylic acid
CID 118800128
5-bromo-2-(difluoromethyl)-3-methyl-4-nitropyridine
CID 130069132
2-(difluoromethyl)-5-methoxy-4-nitropyridine-3-carboxylic acid
CID 118831830
methyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-3-carboxylate
CID 133102814
6-(difluoromethyl)-5-methyl-4-(trifluoromethyl)pyridine-3-carboxylic acid
CID 118814694
2-(difluoromethyl)-3-methyl-4-nitro-5-(trifluoromethyl)pyridine
CID 118809015
5-(difluoromethyl)-2-methyl-3-nitropyridine-4-carboxylic acid
CID 130088351
2-[2-(difluoromethyl)-5-methoxy-3-nitro-4-pyridinyl]acetic acid
CID 133099309
ethyl 5-cyano-6-(difluoromethyl)-4-nitropyridine-3-carboxylate
CID 133107430
2-bromo-5-(difluoromethyl)-3-methyl-4-nitropyridine
CID 119020785
[6-(difluoromethyl)-4-fluoro-5-nitro-3-pyridinyl]methanol
CID 133104596
[6-(difluoromethyl)-4-methoxy-5-nitro-3-pyridinyl]methanol
CID 118809092

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-4-methyl-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-(difluoromethyl)-4-methyl-5-nitropyridine-3-carboxylic acid (CID 118815166) is 6-(difluoromethyl)-4-methyl-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-(difluoromethyl)-4-methyl-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-(difluoromethyl)-4-methyl-5-nitropyridine-3-carboxylic acid is Cc1c(C(=O)O)cnc(C(F)F)c1[N+](=O)[O-].
What is the InChIKey of 6-(difluoromethyl)-4-methyl-5-nitropyridine-3-carboxylic acid?
The InChIKey is QQYKCHQZLVHSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2N2O4/c1-3-4(8(13)14)2-11-5(7(9)10)6(3)12(15)16/h2,7H,1H3,(H,13,14).
What are the key properties of 6-(difluoromethyl)-4-methyl-5-nitropyridine-3-carboxylic acid?
6-(difluoromethyl)-4-methyl-5-nitropyridine-3-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 6-(difluoromethyl)-4-methyl-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 118815166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).