6-(1-methylimidazol-2-yl)sulfanyl-5-nitropyridine-3-carboxylic acid

C10H8N4O4S — CID 81439467

IUPAC6-(1-methylimidazol-2-yl)sulfanyl-5-nitropyridine-3-carboxylic acid
SMILESCn1ccnc1Sc1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8N4O4S/c1-13-3-2-11-10(13)19-8-7(14(17)18)4-6(5-12-8)9(15)16/h2-5H,1H3,(H,15,16)
InChIKeyDPYJKDYKALSFMI-UHFFFAOYSA-N
MW280.27 g/mol
LogP1.57
Rot. Bonds4

About 6-(1-methylimidazol-2-yl)sulfanyl-5-nitropyridine-3-carboxylic acid

6-(1-methylimidazol-2-yl)sulfanyl-5-nitropyridine-3-carboxylic acid (PubChem CID 81439467) has the molecular formula C10H8N4O4S and a molecular weight of 280.27 g/mol. Its IUPAC name is 6-(1-methylimidazol-2-yl)sulfanyl-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(1-methylimidazol-2-yl)sulfanyl-5-nitropyridine-3-carboxylic acid
PubChem CID81439467
Molecular FormulaC10H8N4O4S
Molecular Weight280.27 g/mol
Exact Mass280.03
IUPAC Name6-(1-methylimidazol-2-yl)sulfanyl-5-nitropyridine-3-carboxylic acid
SMILESCn1ccnc1Sc1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8N4O4S/c1-13-3-2-11-10(13)19-8-7(14(17)18)4-6(5-12-8)9(15)16/h2-5H,1H3,(H,15,16)
InChIKeyDPYJKDYKALSFMI-UHFFFAOYSA-N
XLogP1.57
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 6-(1-methylimidazol-2-yl)sulfanyl-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-(1-methylimidazol-2-yl)sulfanyl-5-nitropyridine-3-carboxylic acid (CID 81439467) is 6-(1-methylimidazol-2-yl)sulfanyl-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-(1-methylimidazol-2-yl)sulfanyl-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-(1-methylimidazol-2-yl)sulfanyl-5-nitropyridine-3-carboxylic acid is Cn1ccnc1Sc1ncc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 6-(1-methylimidazol-2-yl)sulfanyl-5-nitropyridine-3-carboxylic acid?
The InChIKey is DPYJKDYKALSFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O4S/c1-13-3-2-11-10(13)19-8-7(14(17)18)4-6(5-12-8)9(15)16/h2-5H,1H3,(H,15,16).
What are the key properties of 6-(1-methylimidazol-2-yl)sulfanyl-5-nitropyridine-3-carboxylic acid?
6-(1-methylimidazol-2-yl)sulfanyl-5-nitropyridine-3-carboxylic acid has a molecular weight of 280.27 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methylimidazol-2-yl)sulfanyl-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 81439467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).