1-(4-bromo-3-methylphenyl)-2-methyl-4-nitroimidazole

C11H10BrN3O2 — CID 53232002

IUPAC1-(4-bromo-3-methylphenyl)-2-methyl-4-nitroimidazole
SMILESCc1cc(-n2cc([N+](=O)[O-])nc2C)ccc1Br
InChIInChI=1S/C11H10BrN3O2/c1-7-5-9(3-4-10(7)12)14-6-11(15(16)17)13-8(14)2/h3-6H,1-2H3
InChIKeyVRHJGMBUIYTEBR-UHFFFAOYSA-N
MW296.12 g/mol
LogP3.16
Rot. Bonds2

About 1-(4-bromo-3-methylphenyl)-2-methyl-4-nitroimidazole

1-(4-bromo-3-methylphenyl)-2-methyl-4-nitroimidazole (PubChem CID 53232002) has the molecular formula C11H10BrN3O2 and a molecular weight of 296.12 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-2-methyl-4-nitroimidazole.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-2-methyl-4-nitroimidazole
PubChem CID53232002
Molecular FormulaC11H10BrN3O2
Molecular Weight296.12 g/mol
Exact Mass295.00
IUPAC Name1-(4-bromo-3-methylphenyl)-2-methyl-4-nitroimidazole
SMILESCc1cc(-n2cc([N+](=O)[O-])nc2C)ccc1Br
InChIInChI=1S/C11H10BrN3O2/c1-7-5-9(3-4-10(7)12)14-6-11(15(16)17)13-8(14)2/h3-6H,1-2H3
InChIKeyVRHJGMBUIYTEBR-UHFFFAOYSA-N
XLogP3.16
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-bromo-3-methylphenyl)-2-methyl-4-nitroimidazole?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-2-methyl-4-nitroimidazole (CID 53232002) is 1-(4-bromo-3-methylphenyl)-2-methyl-4-nitroimidazole.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-2-methyl-4-nitroimidazole?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-2-methyl-4-nitroimidazole is Cc1cc(-n2cc([N+](=O)[O-])nc2C)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-2-methyl-4-nitroimidazole?
The InChIKey is VRHJGMBUIYTEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2/c1-7-5-9(3-4-10(7)12)14-6-11(15(16)17)13-8(14)2/h3-6H,1-2H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)-2-methyl-4-nitroimidazole?
1-(4-bromo-3-methylphenyl)-2-methyl-4-nitroimidazole has a molecular weight of 296.12 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-2-methyl-4-nitroimidazole is sourced from PubChem (CID 53232002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).