6-(2-fluorophenyl)sulfanyl-5-nitropyridine-2-carboxylic acid

C12H7FN2O4S — CID 114404746

IUPAC6-(2-fluorophenyl)sulfanyl-5-nitropyridine-2-carboxylic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(Sc2ccccc2F)n1
InChIInChI=1S/C12H7FN2O4S/c13-7-3-1-2-4-10(7)20-11-9(15(18)19)6-5-8(14-11)12(16)17/h1-6H,(H,16,17)
InChIKeyORWYVQKBQAJRCG-UHFFFAOYSA-N
MW294.26 g/mol
LogP2.98
Rot. Bonds4

About 6-(2-fluorophenyl)sulfanyl-5-nitropyridine-2-carboxylic acid

6-(2-fluorophenyl)sulfanyl-5-nitropyridine-2-carboxylic acid (PubChem CID 114404746) has the molecular formula C12H7FN2O4S and a molecular weight of 294.26 g/mol. Its IUPAC name is 6-(2-fluorophenyl)sulfanyl-5-nitropyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(2-fluorophenyl)sulfanyl-5-nitropyridine-2-carboxylic acid
PubChem CID114404746
Molecular FormulaC12H7FN2O4S
Molecular Weight294.26 g/mol
Exact Mass294.01
IUPAC Name6-(2-fluorophenyl)sulfanyl-5-nitropyridine-2-carboxylic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(Sc2ccccc2F)n1
InChIInChI=1S/C12H7FN2O4S/c13-7-3-1-2-4-10(7)20-11-9(15(18)19)6-5-8(14-11)12(16)17/h1-6H,(H,16,17)
InChIKeyORWYVQKBQAJRCG-UHFFFAOYSA-N
XLogP2.98
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 52.98
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

6-(3-methylbutan-2-ylsulfanyl)-5-nitropyridine-2-carboxylic acid
CID 107747311
5-nitro-6-(1,3-oxazol-2-ylsulfanyl)pyridine-2-carboxylic acid
CID 106921062
6-(difluoromethyl)-5-nitropyridine-2-carboxylic acid
CID 118809026
6-cyclopentylsulfanyl-5-nitropyridine-2-carboxylic acid
CID 114404840
2-[4-(2-fluorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid
CID 45318774
4-chloro-6-(2-fluorophenyl)sulfanyl-5-nitropyrimidine
CID 62100404
6-(2,5-difluorophenyl)sulfanyl-5-nitropyridin-2-amine
CID 80884801
4-(2-fluorophenyl)sulfanylpyridine-2-carboxylic acid
CID 43143103
6-(N-methylanilino)-5-nitropyridine-2-carboxylic acid
CID 114403394
6-(2-fluoro-3-methylphenoxy)-5-nitropyridine-2-carboxylic acid
CID 107656824
2-[(2-fluorophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid
CID 66052850
5-nitro-6-phenylmethoxypyridine-2-carboxylic acid
CID 22565263

Frequently Asked Questions

What is the IUPAC name of 6-(2-fluorophenyl)sulfanyl-5-nitropyridine-2-carboxylic acid?
The IUPAC name of 6-(2-fluorophenyl)sulfanyl-5-nitropyridine-2-carboxylic acid (CID 114404746) is 6-(2-fluorophenyl)sulfanyl-5-nitropyridine-2-carboxylic acid.
What is the SMILES notation for 6-(2-fluorophenyl)sulfanyl-5-nitropyridine-2-carboxylic acid?
The canonical SMILES for 6-(2-fluorophenyl)sulfanyl-5-nitropyridine-2-carboxylic acid is O=C(O)c1ccc([N+](=O)[O-])c(Sc2ccccc2F)n1.
What is the InChIKey of 6-(2-fluorophenyl)sulfanyl-5-nitropyridine-2-carboxylic acid?
The InChIKey is ORWYVQKBQAJRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FN2O4S/c13-7-3-1-2-4-10(7)20-11-9(15(18)19)6-5-8(14-11)12(16)17/h1-6H,(H,16,17).
What are the key properties of 6-(2-fluorophenyl)sulfanyl-5-nitropyridine-2-carboxylic acid?
6-(2-fluorophenyl)sulfanyl-5-nitropyridine-2-carboxylic acid has a molecular weight of 294.26 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluorophenyl)sulfanyl-5-nitropyridine-2-carboxylic acid is sourced from PubChem (CID 114404746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).