2-cyano-6-(difluoromethyl)-5-nitropyridine-3-carboxylic acid

C8H3F2N3O4 — CID 134685781

IUPAC2-cyano-6-(difluoromethyl)-5-nitropyridine-3-carboxylic acid
SMILESN#Cc1nc(C(F)F)c([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C8H3F2N3O4/c9-7(10)6-5(13(16)17)1-3(8(14)15)4(2-11)12-6/h1,7H,(H,14,15)
InChIKeyTXJNMJWRSIOOGM-UHFFFAOYSA-N
MW243.12 g/mol
LogP1.50
Rot. Bonds3

About 2-cyano-6-(difluoromethyl)-5-nitropyridine-3-carboxylic acid

2-cyano-6-(difluoromethyl)-5-nitropyridine-3-carboxylic acid (PubChem CID 134685781) has the molecular formula C8H3F2N3O4 and a molecular weight of 243.12 g/mol. Its IUPAC name is 2-cyano-6-(difluoromethyl)-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-cyano-6-(difluoromethyl)-5-nitropyridine-3-carboxylic acid
PubChem CID134685781
Molecular FormulaC8H3F2N3O4
Molecular Weight243.12 g/mol
Exact Mass243.01
IUPAC Name2-cyano-6-(difluoromethyl)-5-nitropyridine-3-carboxylic acid
SMILESN#Cc1nc(C(F)F)c([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C8H3F2N3O4/c9-7(10)6-5(13(16)17)1-3(8(14)15)4(2-11)12-6/h1,7H,(H,14,15)
InChIKeyTXJNMJWRSIOOGM-UHFFFAOYSA-N
XLogP1.50
TPSA117.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.12
LogP ≤ 51.50
H-Bond Donors ≤ 51
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

5-bromo-6-cyano-2-(difluoromethyl)pyridine-3-carboxylic acid
CID 130109029
ethyl 2-[2-cyano-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetate
CID 134671091
2-cyano-6-(difluoromethyl)-5-methoxypyridine-3-carboxylic acid
CID 130078142
6-(difluoromethyl)-5-nitro-3-(trifluoromethyl)pyridine-2-carboxylic acid
CID 118854491
4-cyano-2-fluoro-5-nitrobenzoic acid
CID 45073549
6-(difluoromethyl)-2-fluoro-5-nitropyridine-3-carboxamide
CID 118820529
6-(difluoromethyl)-2-formyl-5-nitropyridine-3-carbonitrile
CID 130078756
6-(difluoromethyl)-5-nitro-2-(trifluoromethyl)pyridine-3-carbonitrile
CID 134675519
6-(difluoromethyl)-5-nitropyridine-2-carboxylic acid
CID 118809026
5-cyano-6-(difluoromethyl)-2-fluoropyridine-3-carboxylic acid
CID 130076275
2-chloro-4-cyano-5-nitrobenzoic acid
CID 119016703
2-[2-chloro-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetic acid
CID 134674999

Frequently Asked Questions

What is the IUPAC name of 2-cyano-6-(difluoromethyl)-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 2-cyano-6-(difluoromethyl)-5-nitropyridine-3-carboxylic acid (CID 134685781) is 2-cyano-6-(difluoromethyl)-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 2-cyano-6-(difluoromethyl)-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 2-cyano-6-(difluoromethyl)-5-nitropyridine-3-carboxylic acid is N#Cc1nc(C(F)F)c([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-cyano-6-(difluoromethyl)-5-nitropyridine-3-carboxylic acid?
The InChIKey is TXJNMJWRSIOOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F2N3O4/c9-7(10)6-5(13(16)17)1-3(8(14)15)4(2-11)12-6/h1,7H,(H,14,15).
What are the key properties of 2-cyano-6-(difluoromethyl)-5-nitropyridine-3-carboxylic acid?
2-cyano-6-(difluoromethyl)-5-nitropyridine-3-carboxylic acid has a molecular weight of 243.12 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-6-(difluoromethyl)-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 134685781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).