6-(2,5-difluorophenyl)sulfanyl-5-nitropyridine-3-carboxylic acid

C12H6F2N2O4S — CID 81447801

IUPAC6-(2,5-difluorophenyl)sulfanyl-5-nitropyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(Sc2cc(F)ccc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H6F2N2O4S/c13-7-1-2-8(14)10(4-7)21-11-9(16(19)20)3-6(5-15-11)12(17)18/h1-5H,(H,17,18)
InChIKeyZTINEPNVQUPGSQ-UHFFFAOYSA-N
MW312.25 g/mol
LogP3.12
Rot. Bonds4

About 6-(2,5-difluorophenyl)sulfanyl-5-nitropyridine-3-carboxylic acid

6-(2,5-difluorophenyl)sulfanyl-5-nitropyridine-3-carboxylic acid (PubChem CID 81447801) has the molecular formula C12H6F2N2O4S and a molecular weight of 312.25 g/mol. Its IUPAC name is 6-(2,5-difluorophenyl)sulfanyl-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(2,5-difluorophenyl)sulfanyl-5-nitropyridine-3-carboxylic acid
PubChem CID81447801
Molecular FormulaC12H6F2N2O4S
Molecular Weight312.25 g/mol
Exact Mass312.00
IUPAC Name6-(2,5-difluorophenyl)sulfanyl-5-nitropyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(Sc2cc(F)ccc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H6F2N2O4S/c13-7-1-2-8(14)10(4-7)21-11-9(16(19)20)3-6(5-15-11)12(17)18/h1-5H,(H,17,18)
InChIKeyZTINEPNVQUPGSQ-UHFFFAOYSA-N
XLogP3.12
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 53.12
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

ethane;6-methylsulfanyl-5-nitropyridine-3-carboxylic acid
CID 145294948
5-nitro-6-pyridin-4-ylsulfanylpyridine-3-carboxylic acid
CID 81440204
6-(2,5-difluoroanilino)-5-nitropyridine-3-carboxylic acid
CID 81441461
5-nitro-6-pyrazin-2-ylsulfanylpyridine-3-carboxylic acid
CID 81438978
6-(1H-imidazol-2-ylsulfanyl)-5-nitropyridine-3-carboxylic acid
CID 107779186
4-fluoro-3-[(5-methyl-4-nitro-2-pyridinyl)sulfanyl]benzoic acid
CID 83270092
6-(2,5-difluorophenyl)sulfanyl-5-nitropyridin-2-amine
CID 80884801
6-butylsulfanyl-5-nitropyridine-3-carboxylic acid
CID 81439923
6-(1-methylimidazol-2-yl)sulfanyl-5-nitropyridine-3-carboxylic acid
CID 81439467
6-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid
CID 81439089
6-(4-fluorophenyl)sulfanyl-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 103471009
4-(2,5-difluorophenyl)-3-nitrobenzoic acid
CID 115512450

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-difluorophenyl)sulfanyl-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-(2,5-difluorophenyl)sulfanyl-5-nitropyridine-3-carboxylic acid (CID 81447801) is 6-(2,5-difluorophenyl)sulfanyl-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-(2,5-difluorophenyl)sulfanyl-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-(2,5-difluorophenyl)sulfanyl-5-nitropyridine-3-carboxylic acid is O=C(O)c1cnc(Sc2cc(F)ccc2F)c([N+](=O)[O-])c1.
What is the InChIKey of 6-(2,5-difluorophenyl)sulfanyl-5-nitropyridine-3-carboxylic acid?
The InChIKey is ZTINEPNVQUPGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F2N2O4S/c13-7-1-2-8(14)10(4-7)21-11-9(16(19)20)3-6(5-15-11)12(17)18/h1-5H,(H,17,18).
What are the key properties of 6-(2,5-difluorophenyl)sulfanyl-5-nitropyridine-3-carboxylic acid?
6-(2,5-difluorophenyl)sulfanyl-5-nitropyridine-3-carboxylic acid has a molecular weight of 312.25 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-difluorophenyl)sulfanyl-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 81447801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).