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

C10H10N4O4S — CID 22394128

IUPAC2-[(1-methyl-5-nitroimidazol-2-yl)methylsulfonyl]pyridine
SMILESCn1c([N+](=O)[O-])cnc1CS(=O)(=O)c1ccccn1
InChIInChI=1S/C10H10N4O4S/c1-13-8(12-6-10(13)14(15)16)7-19(17,18)9-4-2-3-5-11-9/h2-6H,7H2,1H3
InChIKeyWWNFWYSAGRJRAY-UHFFFAOYSA-N
MW282.28 g/mol
LogP0.70
Rot. Bonds4

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

2-[(1-methyl-5-nitroimidazol-2-yl)methylsulfonyl]pyridine (PubChem CID 22394128) has the molecular formula C10H10N4O4S and a molecular weight of 282.28 g/mol. Its IUPAC name is 2-[(1-methyl-5-nitroimidazol-2-yl)methylsulfonyl]pyridine.

Molecular Properties

Compound Name2-[(1-methyl-5-nitroimidazol-2-yl)methylsulfonyl]pyridine
PubChem CID22394128
Molecular FormulaC10H10N4O4S
Molecular Weight282.28 g/mol
Exact Mass282.04
IUPAC Name2-[(1-methyl-5-nitroimidazol-2-yl)methylsulfonyl]pyridine
SMILESCn1c([N+](=O)[O-])cnc1CS(=O)(=O)c1ccccn1
InChIInChI=1S/C10H10N4O4S/c1-13-8(12-6-10(13)14(15)16)7-19(17,18)9-4-2-3-5-11-9/h2-6H,7H2,1H3
InChIKeyWWNFWYSAGRJRAY-UHFFFAOYSA-N
XLogP0.70
TPSA107.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 50.70
H-Bond Donors ≤ 50
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 2-[(1-methyl-5-nitroimidazol-2-yl)methylsulfonyl]pyridine?
The IUPAC name of 2-[(1-methyl-5-nitroimidazol-2-yl)methylsulfonyl]pyridine (CID 22394128) is 2-[(1-methyl-5-nitroimidazol-2-yl)methylsulfonyl]pyridine.
What is the SMILES notation for 2-[(1-methyl-5-nitroimidazol-2-yl)methylsulfonyl]pyridine?
The canonical SMILES for 2-[(1-methyl-5-nitroimidazol-2-yl)methylsulfonyl]pyridine is Cn1c([N+](=O)[O-])cnc1CS(=O)(=O)c1ccccn1.
What is the InChIKey of 2-[(1-methyl-5-nitroimidazol-2-yl)methylsulfonyl]pyridine?
The InChIKey is WWNFWYSAGRJRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O4S/c1-13-8(12-6-10(13)14(15)16)7-19(17,18)9-4-2-3-5-11-9/h2-6H,7H2,1H3.
What are the key properties of 2-[(1-methyl-5-nitroimidazol-2-yl)methylsulfonyl]pyridine?
2-[(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 2-[(1-methyl-5-nitroimidazol-2-yl)methylsulfonyl]pyridine is sourced from PubChem (CID 22394128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).