4,5-dibromo-1-methyl-2-(4-nitrophenyl)sulfonylimidazole

C10H7Br2N3O4S — CID 1420909

IUPAC4,5-dibromo-1-methyl-2-(4-nitrophenyl)sulfonylimidazole
SMILESCn1c(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)nc(Br)c1Br
InChIInChI=1S/C10H7Br2N3O4S/c1-14-9(12)8(11)13-10(14)20(18,19)7-4-2-6(3-5-7)15(16)17/h2-5H,1H3
InChIKeyZJLXFJDCINNRNW-UHFFFAOYSA-N
MW425.06 g/mol
LogP2.69
Rot. Bonds3

About 4,5-dibromo-1-methyl-2-(4-nitrophenyl)sulfonylimidazole

4,5-dibromo-1-methyl-2-(4-nitrophenyl)sulfonylimidazole (PubChem CID 1420909) has the molecular formula C10H7Br2N3O4S and a molecular weight of 425.06 g/mol. Its IUPAC name is 4,5-dibromo-1-methyl-2-(4-nitrophenyl)sulfonylimidazole.

Molecular Properties

Compound Name4,5-dibromo-1-methyl-2-(4-nitrophenyl)sulfonylimidazole
PubChem CID1420909
Molecular FormulaC10H7Br2N3O4S
Molecular Weight425.06 g/mol
Exact Mass422.85
IUPAC Name4,5-dibromo-1-methyl-2-(4-nitrophenyl)sulfonylimidazole
SMILESCn1c(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)nc(Br)c1Br
InChIInChI=1S/C10H7Br2N3O4S/c1-14-9(12)8(11)13-10(14)20(18,19)7-4-2-6(3-5-7)15(16)17/h2-5H,1H3
InChIKeyZJLXFJDCINNRNW-UHFFFAOYSA-N
XLogP2.69
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.06
LogP ≤ 52.69
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 4,5-dibromo-1-methyl-2-(4-nitrophenyl)sulfonylimidazole?
The IUPAC name of 4,5-dibromo-1-methyl-2-(4-nitrophenyl)sulfonylimidazole (CID 1420909) is 4,5-dibromo-1-methyl-2-(4-nitrophenyl)sulfonylimidazole.
What is the SMILES notation for 4,5-dibromo-1-methyl-2-(4-nitrophenyl)sulfonylimidazole?
The canonical SMILES for 4,5-dibromo-1-methyl-2-(4-nitrophenyl)sulfonylimidazole is Cn1c(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)nc(Br)c1Br.
What is the InChIKey of 4,5-dibromo-1-methyl-2-(4-nitrophenyl)sulfonylimidazole?
The InChIKey is ZJLXFJDCINNRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Br2N3O4S/c1-14-9(12)8(11)13-10(14)20(18,19)7-4-2-6(3-5-7)15(16)17/h2-5H,1H3.
What are the key properties of 4,5-dibromo-1-methyl-2-(4-nitrophenyl)sulfonylimidazole?
4,5-dibromo-1-methyl-2-(4-nitrophenyl)sulfonylimidazole has a molecular weight of 425.06 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-1-methyl-2-(4-nitrophenyl)sulfonylimidazole is sourced from PubChem (CID 1420909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).