1-methyl-2-(4-methylsulfonylphenyl)-5-nitroimidazole

C11H11N3O4S — CID 22998231

IUPAC1-methyl-2-(4-methylsulfonylphenyl)-5-nitroimidazole
SMILESCn1c([N+](=O)[O-])cnc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H11N3O4S/c1-13-10(14(15)16)7-12-11(13)8-3-5-9(6-4-8)19(2,17)18/h3-7H,1-2H3
InChIKeyLXUYFLMNGFHAEJ-UHFFFAOYSA-N
MW281.29 g/mol
LogP1.40
Rot. Bonds3

About 1-methyl-2-(4-methylsulfonylphenyl)-5-nitroimidazole

1-methyl-2-(4-methylsulfonylphenyl)-5-nitroimidazole (PubChem CID 22998231) has the molecular formula C11H11N3O4S and a molecular weight of 281.29 g/mol. Its IUPAC name is 1-methyl-2-(4-methylsulfonylphenyl)-5-nitroimidazole.

Molecular Properties

Compound Name1-methyl-2-(4-methylsulfonylphenyl)-5-nitroimidazole
PubChem CID22998231
Molecular FormulaC11H11N3O4S
Molecular Weight281.29 g/mol
Exact Mass281.05
IUPAC Name1-methyl-2-(4-methylsulfonylphenyl)-5-nitroimidazole
SMILESCn1c([N+](=O)[O-])cnc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H11N3O4S/c1-13-10(14(15)16)7-12-11(13)8-3-5-9(6-4-8)19(2,17)18/h3-7H,1-2H3
InChIKeyLXUYFLMNGFHAEJ-UHFFFAOYSA-N
XLogP1.40
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 51.40
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 1-methyl-2-(4-methylsulfonylphenyl)-5-nitroimidazole?
The IUPAC name of 1-methyl-2-(4-methylsulfonylphenyl)-5-nitroimidazole (CID 22998231) is 1-methyl-2-(4-methylsulfonylphenyl)-5-nitroimidazole.
What is the SMILES notation for 1-methyl-2-(4-methylsulfonylphenyl)-5-nitroimidazole?
The canonical SMILES for 1-methyl-2-(4-methylsulfonylphenyl)-5-nitroimidazole is Cn1c([N+](=O)[O-])cnc1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-methyl-2-(4-methylsulfonylphenyl)-5-nitroimidazole?
The InChIKey is LXUYFLMNGFHAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4S/c1-13-10(14(15)16)7-12-11(13)8-3-5-9(6-4-8)19(2,17)18/h3-7H,1-2H3.
What are the key properties of 1-methyl-2-(4-methylsulfonylphenyl)-5-nitroimidazole?
1-methyl-2-(4-methylsulfonylphenyl)-5-nitroimidazole has a molecular weight of 281.29 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(4-methylsulfonylphenyl)-5-nitroimidazole is sourced from PubChem (CID 22998231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).