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

C10H8BrN3O2 — CID 53231765

IUPAC1-(2-bromo-4-methylphenyl)-4-nitroimidazole
SMILESCc1ccc(-n2cnc([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C10H8BrN3O2/c1-7-2-3-9(8(11)4-7)13-5-10(12-6-13)14(15)16/h2-6H,1H3
InChIKeyFTKBPWQUHZNAHF-UHFFFAOYSA-N
MW282.10 g/mol
LogP2.85
Rot. Bonds2

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

1-(2-bromo-4-methylphenyl)-4-nitroimidazole (PubChem CID 53231765) has the molecular formula C10H8BrN3O2 and a molecular weight of 282.10 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)-4-nitroimidazole.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)-4-nitroimidazole
PubChem CID53231765
Molecular FormulaC10H8BrN3O2
Molecular Weight282.10 g/mol
Exact Mass280.98
IUPAC Name1-(2-bromo-4-methylphenyl)-4-nitroimidazole
SMILESCc1ccc(-n2cnc([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C10H8BrN3O2/c1-7-2-3-9(8(11)4-7)13-5-10(12-6-13)14(15)16/h2-6H,1H3
InChIKeyFTKBPWQUHZNAHF-UHFFFAOYSA-N
XLogP2.85
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.10
LogP ≤ 52.85
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-(2-bromo-4-methylphenyl)-4-nitroimidazole?
The IUPAC name of 1-(2-bromo-4-methylphenyl)-4-nitroimidazole (CID 53231765) is 1-(2-bromo-4-methylphenyl)-4-nitroimidazole.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)-4-nitroimidazole?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)-4-nitroimidazole is Cc1ccc(-n2cnc([N+](=O)[O-])c2)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)-4-nitroimidazole?
The InChIKey is FTKBPWQUHZNAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O2/c1-7-2-3-9(8(11)4-7)13-5-10(12-6-13)14(15)16/h2-6H,1H3.
What are the key properties of 1-(2-bromo-4-methylphenyl)-4-nitroimidazole?
1-(2-bromo-4-methylphenyl)-4-nitroimidazole has a molecular weight of 282.10 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenyl)-4-nitroimidazole is sourced from PubChem (CID 53231765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).