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

C10H8BrN3O2 — CID 53231766

IUPAC1-(4-bromo-3-methylphenyl)-4-nitroimidazole
SMILESCc1cc(-n2cnc([N+](=O)[O-])c2)ccc1Br
InChIInChI=1S/C10H8BrN3O2/c1-7-4-8(2-3-9(7)11)13-5-10(12-6-13)14(15)16/h2-6H,1H3
InChIKeyXISSZDTYFBKONQ-UHFFFAOYSA-N
MW282.10 g/mol
LogP2.85
Rot. Bonds2

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

1-(4-bromo-3-methylphenyl)-4-nitroimidazole (PubChem CID 53231766) has the molecular formula C10H8BrN3O2 and a molecular weight of 282.10 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-4-nitroimidazole.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-4-nitroimidazole
PubChem CID53231766
Molecular FormulaC10H8BrN3O2
Molecular Weight282.10 g/mol
Exact Mass280.98
IUPAC Name1-(4-bromo-3-methylphenyl)-4-nitroimidazole
SMILESCc1cc(-n2cnc([N+](=O)[O-])c2)ccc1Br
InChIInChI=1S/C10H8BrN3O2/c1-7-4-8(2-3-9(7)11)13-5-10(12-6-13)14(15)16/h2-6H,1H3
InChIKeyXISSZDTYFBKONQ-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-(4-bromo-3-methylphenyl)-4-nitroimidazole?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-4-nitroimidazole (CID 53231766) is 1-(4-bromo-3-methylphenyl)-4-nitroimidazole.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-4-nitroimidazole?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-4-nitroimidazole is Cc1cc(-n2cnc([N+](=O)[O-])c2)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-4-nitroimidazole?
The InChIKey is XISSZDTYFBKONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O2/c1-7-4-8(2-3-9(7)11)13-5-10(12-6-13)14(15)16/h2-6H,1H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)-4-nitroimidazole?
1-(4-bromo-3-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-(4-bromo-3-methylphenyl)-4-nitroimidazole is sourced from PubChem (CID 53231766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).