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

C10H10N4O4S — CID 21487751

IUPAC3-[(1-methyl-5-nitroimidazol-2-yl)methylsulfonyl]pyridine
SMILESCn1c([N+](=O)[O-])cnc1CS(=O)(=O)c1cccnc1
InChIInChI=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
InChIKeyLVEJCUXRWOKOQD-UHFFFAOYSA-N
MW282.28 g/mol
LogP0.70
Rot. Bonds4

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 Name3-[(1-methyl-5-nitroimidazol-2-yl)methylsulfonyl]pyridine
PubChem CID21487751
Molecular FormulaC10H10N4O4S
Molecular Weight282.28 g/mol
Exact Mass282.04
IUPAC Name3-[(1-methyl-5-nitroimidazol-2-yl)methylsulfonyl]pyridine
SMILESCn1c([N+](=O)[O-])cnc1CS(=O)(=O)c1cccnc1
InChIInChI=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
InChIKeyLVEJCUXRWOKOQD-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 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).