5-nitro-6-pyridin-4-ylsulfanylpyridine-3-carboxylic acid

C11H7N3O4S — CID 81440204

IUPAC5-nitro-6-pyridin-4-ylsulfanylpyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(Sc2ccncc2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H7N3O4S/c15-11(16)7-5-9(14(17)18)10(13-6-7)19-8-1-3-12-4-2-8/h1-6H,(H,15,16)
InChIKeyUGTUTUMDMNGCCQ-UHFFFAOYSA-N
MW277.26 g/mol
LogP2.23
Rot. Bonds4

About 5-nitro-6-pyridin-4-ylsulfanylpyridine-3-carboxylic acid

5-nitro-6-pyridin-4-ylsulfanylpyridine-3-carboxylic acid (PubChem CID 81440204) has the molecular formula C11H7N3O4S and a molecular weight of 277.26 g/mol. Its IUPAC name is 5-nitro-6-pyridin-4-ylsulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-nitro-6-pyridin-4-ylsulfanylpyridine-3-carboxylic acid
PubChem CID81440204
Molecular FormulaC11H7N3O4S
Molecular Weight277.26 g/mol
Exact Mass277.02
IUPAC Name5-nitro-6-pyridin-4-ylsulfanylpyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(Sc2ccncc2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H7N3O4S/c15-11(16)7-5-9(14(17)18)10(13-6-7)19-8-1-3-12-4-2-8/h1-6H,(H,15,16)
InChIKeyUGTUTUMDMNGCCQ-UHFFFAOYSA-N
XLogP2.23
TPSA106.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-nitro-6-pyrazin-2-ylsulfanylpyridine-3-carboxylic acid
CID 81438978
6-(1H-imidazol-2-ylsulfanyl)-5-nitropyridine-3-carboxylic acid
CID 107779186
ethane;6-methylsulfanyl-5-nitropyridine-3-carboxylic acid
CID 145294948
6-(2,5-difluorophenyl)sulfanyl-5-nitropyridine-3-carboxylic acid
CID 81447801
6-(1-methylimidazol-2-yl)sulfanyl-5-nitropyridine-3-carboxylic acid
CID 81439467
6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid
CID 81438979
methyl 6-(4-chlorophenyl)sulfanyl-5-nitropyridine-3-carboxylate
CID 2746870
6-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid
CID 81439089
4-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid
CID 103470163
6-butylsulfanyl-5-nitropyridine-3-carboxylic acid
CID 81439923
6-(4-fluorophenyl)sulfanyl-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 103471009
6-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 103470142

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-pyridin-4-ylsulfanylpyridine-3-carboxylic acid?
The IUPAC name of 5-nitro-6-pyridin-4-ylsulfanylpyridine-3-carboxylic acid (CID 81440204) is 5-nitro-6-pyridin-4-ylsulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 5-nitro-6-pyridin-4-ylsulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 5-nitro-6-pyridin-4-ylsulfanylpyridine-3-carboxylic acid is O=C(O)c1cnc(Sc2ccncc2)c([N+](=O)[O-])c1.
What is the InChIKey of 5-nitro-6-pyridin-4-ylsulfanylpyridine-3-carboxylic acid?
The InChIKey is UGTUTUMDMNGCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O4S/c15-11(16)7-5-9(14(17)18)10(13-6-7)19-8-1-3-12-4-2-8/h1-6H,(H,15,16).
What are the key properties of 5-nitro-6-pyridin-4-ylsulfanylpyridine-3-carboxylic acid?
5-nitro-6-pyridin-4-ylsulfanylpyridine-3-carboxylic acid has a molecular weight of 277.26 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-pyridin-4-ylsulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 81440204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).