6-(1H-imidazol-2-ylsulfanyl)-5-nitropyridine-3-carboxylic acid

C9H6N4O4S — CID 107779186

IUPAC6-(1H-imidazol-2-ylsulfanyl)-5-nitropyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(Sc2ncc[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C9H6N4O4S/c14-8(15)5-3-6(13(16)17)7(12-4-5)18-9-10-1-2-11-9/h1-4H,(H,10,11)(H,14,15)
InChIKeyDBIZGQOVJPHAHF-UHFFFAOYSA-N
MW266.24 g/mol
LogP1.56
Rot. Bonds4

About 6-(1H-imidazol-2-ylsulfanyl)-5-nitropyridine-3-carboxylic acid

6-(1H-imidazol-2-ylsulfanyl)-5-nitropyridine-3-carboxylic acid (PubChem CID 107779186) has the molecular formula C9H6N4O4S and a molecular weight of 266.24 g/mol. Its IUPAC name is 6-(1H-imidazol-2-ylsulfanyl)-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(1H-imidazol-2-ylsulfanyl)-5-nitropyridine-3-carboxylic acid
PubChem CID107779186
Molecular FormulaC9H6N4O4S
Molecular Weight266.24 g/mol
Exact Mass266.01
IUPAC Name6-(1H-imidazol-2-ylsulfanyl)-5-nitropyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(Sc2ncc[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C9H6N4O4S/c14-8(15)5-3-6(13(16)17)7(12-4-5)18-9-10-1-2-11-9/h1-4H,(H,10,11)(H,14,15)
InChIKeyDBIZGQOVJPHAHF-UHFFFAOYSA-N
XLogP1.56
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.24
LogP ≤ 51.56
H-Bond Donors ≤ 52
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
5-nitro-6-pyridin-4-ylsulfanylpyridine-3-carboxylic acid
CID 81440204
ethane;6-methylsulfanyl-5-nitropyridine-3-carboxylic acid
CID 145294948
6-(1-methylimidazol-2-yl)sulfanyl-5-nitropyridine-3-carboxylic acid
CID 81439467
6-(2,5-difluorophenyl)sulfanyl-5-nitropyridine-3-carboxylic acid
CID 81447801
6-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid
CID 81439089
6-butylsulfanyl-5-nitropyridine-3-carboxylic acid
CID 81439923
6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid
CID 81438979
6-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 103470142
6-hydrazinyl-5-nitropyridine-3-carboxylic acid
CID 82862825
6-methoxy-5-nitropyridine-3-carboxylic acid
CID 79001953
(1S)-1-[5-(1H-imidazol-2-ylsulfanyl)-4-nitrothiophen-2-yl]ethanol
CID 107783427

Frequently Asked Questions

What is the IUPAC name of 6-(1H-imidazol-2-ylsulfanyl)-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-(1H-imidazol-2-ylsulfanyl)-5-nitropyridine-3-carboxylic acid (CID 107779186) is 6-(1H-imidazol-2-ylsulfanyl)-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-(1H-imidazol-2-ylsulfanyl)-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-(1H-imidazol-2-ylsulfanyl)-5-nitropyridine-3-carboxylic acid is O=C(O)c1cnc(Sc2ncc[nH]2)c([N+](=O)[O-])c1.
What is the InChIKey of 6-(1H-imidazol-2-ylsulfanyl)-5-nitropyridine-3-carboxylic acid?
The InChIKey is DBIZGQOVJPHAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O4S/c14-8(15)5-3-6(13(16)17)7(12-4-5)18-9-10-1-2-11-9/h1-4H,(H,10,11)(H,14,15).
What are the key properties of 6-(1H-imidazol-2-ylsulfanyl)-5-nitropyridine-3-carboxylic acid?
6-(1H-imidazol-2-ylsulfanyl)-5-nitropyridine-3-carboxylic acid has a molecular weight of 266.24 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-imidazol-2-ylsulfanyl)-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 107779186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).