2-methyl-5-nitro-1-(2,4,5-trimethylphenyl)sulfonylimidazole

C13H15N3O4S — CID 1080610

IUPAC2-methyl-5-nitro-1-(2,4,5-trimethylphenyl)sulfonylimidazole
SMILESCc1cc(C)c(S(=O)(=O)n2c([N+](=O)[O-])cnc2C)cc1C
InChIInChI=1S/C13H15N3O4S/c1-8-5-10(3)12(6-9(8)2)21(19,20)15-11(4)14-7-13(15)16(17)18/h5-7H,1-4H3
InChIKeyYKVWUOOASQGWMB-UHFFFAOYSA-N
MW309.35 g/mol
LogP2.26
Rot. Bonds3

About 2-methyl-5-nitro-1-(2,4,5-trimethylphenyl)sulfonylimidazole

2-methyl-5-nitro-1-(2,4,5-trimethylphenyl)sulfonylimidazole (PubChem CID 1080610) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 2-methyl-5-nitro-1-(2,4,5-trimethylphenyl)sulfonylimidazole.

Molecular Properties

Compound Name2-methyl-5-nitro-1-(2,4,5-trimethylphenyl)sulfonylimidazole
PubChem CID1080610
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name2-methyl-5-nitro-1-(2,4,5-trimethylphenyl)sulfonylimidazole
SMILESCc1cc(C)c(S(=O)(=O)n2c([N+](=O)[O-])cnc2C)cc1C
InChIInChI=1S/C13H15N3O4S/c1-8-5-10(3)12(6-9(8)2)21(19,20)15-11(4)14-7-13(15)16(17)18/h5-7H,1-4H3
InChIKeyYKVWUOOASQGWMB-UHFFFAOYSA-N
XLogP2.26
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.26
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 2-methyl-5-nitro-1-(2,4,5-trimethylphenyl)sulfonylimidazole?
The IUPAC name of 2-methyl-5-nitro-1-(2,4,5-trimethylphenyl)sulfonylimidazole (CID 1080610) is 2-methyl-5-nitro-1-(2,4,5-trimethylphenyl)sulfonylimidazole.
What is the SMILES notation for 2-methyl-5-nitro-1-(2,4,5-trimethylphenyl)sulfonylimidazole?
The canonical SMILES for 2-methyl-5-nitro-1-(2,4,5-trimethylphenyl)sulfonylimidazole is Cc1cc(C)c(S(=O)(=O)n2c([N+](=O)[O-])cnc2C)cc1C.
What is the InChIKey of 2-methyl-5-nitro-1-(2,4,5-trimethylphenyl)sulfonylimidazole?
The InChIKey is YKVWUOOASQGWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-8-5-10(3)12(6-9(8)2)21(19,20)15-11(4)14-7-13(15)16(17)18/h5-7H,1-4H3.
What are the key properties of 2-methyl-5-nitro-1-(2,4,5-trimethylphenyl)sulfonylimidazole?
2-methyl-5-nitro-1-(2,4,5-trimethylphenyl)sulfonylimidazole has a molecular weight of 309.35 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-1-(2,4,5-trimethylphenyl)sulfonylimidazole is sourced from PubChem (CID 1080610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).