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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Related Compounds

1-methyl-4-nitro-5-((4-nitrophenyl)thio)-1H-imidazole
CID 3417211
1-methyl-2-[(4-nitrophenyl)thio]-1H-imidazole
CID 877679
1-Methyl-2-(4-nitro-benzenesulfonyl)-1H-imidazole
CID 593962
1-(4,5-Dibromo-1-methylimidazol-2-ylthio)-4-nitrobenzene
CID 8028156
Benzenamine, 4-((1-methyl-4-nitro-1H-imidazol-5-yl)sulfonyl)-
CID 184004
1-Methyl-5-(4-nitrophenyl)sulfonylimidazole
CID 57904051
1-Methyl-5-(4-nitrosophenyl)sulfonylimidazole
CID 88859615
1-Methyl-4-nitro-5-(2-nitrophenyl)sulfonylimidazole
CID 21794060
1-Methyl-4-nitro-5-(3-nitrophenyl)sulfonylimidazole
CID 21794061
1-[5-Bromo-3-methyl-2-(4-nitrophenyl)sulfonylimidazol-4-yl]piperidine
CID 23910655
N-[methyl-(1-methylimidazol-2-yl)-oxo-lambda6-sulfanylidene]-4-nitrobenzenesulfonamide
CID 101431746

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).