5-(1-methylimidazol-2-yl)sulfanyl-2-nitropyridine

C9H8N4O2S — CID 4781043

IUPAC5-(1-methylimidazol-2-yl)sulfanyl-2-nitropyridine
SMILESCn1ccnc1Sc1ccc([N+](=O)[O-])nc1
InChIInChI=1S/C9H8N4O2S/c1-12-5-4-10-9(12)16-7-2-3-8(11-6-7)13(14)15/h2-6H,1H3
InChIKeyKKCHTGUENJCRIT-UHFFFAOYSA-N
MW236.26 g/mol
LogP1.87
Rot. Bonds3

About 5-(1-methylimidazol-2-yl)sulfanyl-2-nitropyridine

5-(1-methylimidazol-2-yl)sulfanyl-2-nitropyridine (PubChem CID 4781043) has the molecular formula C9H8N4O2S and a molecular weight of 236.26 g/mol. Its IUPAC name is 5-(1-methylimidazol-2-yl)sulfanyl-2-nitropyridine.

Molecular Properties

Compound Name5-(1-methylimidazol-2-yl)sulfanyl-2-nitropyridine
PubChem CID4781043
Molecular FormulaC9H8N4O2S
Molecular Weight236.26 g/mol
Exact Mass236.04
IUPAC Name5-(1-methylimidazol-2-yl)sulfanyl-2-nitropyridine
SMILESCn1ccnc1Sc1ccc([N+](=O)[O-])nc1
InChIInChI=1S/C9H8N4O2S/c1-12-5-4-10-9(12)16-7-2-3-8(11-6-7)13(14)15/h2-6H,1H3
InChIKeyKKCHTGUENJCRIT-UHFFFAOYSA-N
XLogP1.87
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 51.87
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylimidazol-2-yl)sulfanyl-2-nitropyridine?
The IUPAC name of 5-(1-methylimidazol-2-yl)sulfanyl-2-nitropyridine (CID 4781043) is 5-(1-methylimidazol-2-yl)sulfanyl-2-nitropyridine.
What is the SMILES notation for 5-(1-methylimidazol-2-yl)sulfanyl-2-nitropyridine?
The canonical SMILES for 5-(1-methylimidazol-2-yl)sulfanyl-2-nitropyridine is Cn1ccnc1Sc1ccc([N+](=O)[O-])nc1.
What is the InChIKey of 5-(1-methylimidazol-2-yl)sulfanyl-2-nitropyridine?
The InChIKey is KKCHTGUENJCRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2S/c1-12-5-4-10-9(12)16-7-2-3-8(11-6-7)13(14)15/h2-6H,1H3.
What are the key properties of 5-(1-methylimidazol-2-yl)sulfanyl-2-nitropyridine?
5-(1-methylimidazol-2-yl)sulfanyl-2-nitropyridine has a molecular weight of 236.26 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylimidazol-2-yl)sulfanyl-2-nitropyridine is sourced from PubChem (CID 4781043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).