3-[(1-methyl-5-nitroimidazol-2-yl)methylsulfonyl]pyridine

C₁₀H₁₀N₄O₄S — CID 21487751

About 3-[(1-methyl-5-nitroimidazol-2-yl)methylsulfonyl]pyridine

3-[(1-methyl-5-nitroimidazol-2-yl)methylsulfonyl]pyridine (PubChem CID 21487751) has the molecular formula C₁₀H₁₀N₄O₄S and a molecular weight of 282.28 g/mol. Its IUPAC name is 3-[(1-methyl-5-nitroimidazol-2-yl)methylsulfonyl]pyridine.

Molecular Properties

• Compound Name: 3-[(1-methyl-5-nitroimidazol-2-yl)methylsulfonyl]pyridine
• PubChem CID: 21487751
• Molecular Formula: C₁₀H₁₀N₄O₄S
• Molecular Weight: 282.28 g/mol
• Exact Mass: 282.04
• IUPAC Name: 3-[(1-methyl-5-nitroimidazol-2-yl)methylsulfonyl]pyridine
• SMILES: Cn1c([N+](=O)[O-])cnc1CS(=O)(=O)c1cccnc1
• InChI: InChI=1S/C10H10N4O4S/c1-13-9(12-6-10(13)14(15)16)7-19(17,18)8-3-2-4-11-5-8/h2-6H,7H2,1H3
• InChIKey: LVEJCUXRWOKOQD-UHFFFAOYSA-N
• XLogP: 0.70
• TPSA: 107.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	282.28
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methyl-5-nitroimidazol-2-yl)methylsulfonyl]pyridine?

The IUPAC name of 3-[(1-methyl-5-nitroimidazol-2-yl)methylsulfonyl]pyridine (CID 21487751) is 3-[(1-methyl-5-nitroimidazol-2-yl)methylsulfonyl]pyridine.

What is the SMILES notation for 3-[(1-methyl-5-nitroimidazol-2-yl)methylsulfonyl]pyridine?

The canonical SMILES for 3-[(1-methyl-5-nitroimidazol-2-yl)methylsulfonyl]pyridine is Cn1c([N+](=O)[O-])cnc1CS(=O)(=O)c1cccnc1.

What is the InChIKey of 3-[(1-methyl-5-nitroimidazol-2-yl)methylsulfonyl]pyridine?

The InChIKey is LVEJCUXRWOKOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O4S/c1-13-9(12-6-10(13)14(15)16)7-19(17,18)8-3-2-4-11-5-8/h2-6H,7H2,1H3.

What are the key properties of 3-[(1-methyl-5-nitroimidazol-2-yl)methylsulfonyl]pyridine?

3-[(1-methyl-5-nitroimidazol-2-yl)methylsulfonyl]pyridine has a molecular weight of 282.28 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-methyl-5-nitroimidazol-2-yl)methylsulfonyl]pyridine is sourced from PubChem (CID 21487751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 21487751 — identifiers, structure, computed properties (public domain)

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