1-(3-bromo-5-nitrophenyl)-4-methylimidazole

C10H8BrN3O2 — CID 142426818

IUPAC1-(3-bromo-5-nitrophenyl)-4-methylimidazole
SMILESCc1cn(-c2cc(Br)cc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C10H8BrN3O2/c1-7-5-13(6-12-7)9-2-8(11)3-10(4-9)14(15)16/h2-6H,1H3
InChIKeyUNQZDAQZSWDUOJ-UHFFFAOYSA-N
MW282.10 g/mol
LogP2.85
Rot. Bonds2

About 1-(3-bromo-5-nitrophenyl)-4-methylimidazole

1-(3-bromo-5-nitrophenyl)-4-methylimidazole (PubChem CID 142426818) has the molecular formula C10H8BrN3O2 and a molecular weight of 282.10 g/mol. Its IUPAC name is 1-(3-bromo-5-nitrophenyl)-4-methylimidazole.

Molecular Properties

Compound Name1-(3-bromo-5-nitrophenyl)-4-methylimidazole
PubChem CID142426818
Molecular FormulaC10H8BrN3O2
Molecular Weight282.10 g/mol
Exact Mass280.98
IUPAC Name1-(3-bromo-5-nitrophenyl)-4-methylimidazole
SMILESCc1cn(-c2cc(Br)cc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C10H8BrN3O2/c1-7-5-13(6-12-7)9-2-8(11)3-10(4-9)14(15)16/h2-6H,1H3
InChIKeyUNQZDAQZSWDUOJ-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-(3-bromo-5-nitrophenyl)-4-methylimidazole?
The IUPAC name of 1-(3-bromo-5-nitrophenyl)-4-methylimidazole (CID 142426818) is 1-(3-bromo-5-nitrophenyl)-4-methylimidazole.
What is the SMILES notation for 1-(3-bromo-5-nitrophenyl)-4-methylimidazole?
The canonical SMILES for 1-(3-bromo-5-nitrophenyl)-4-methylimidazole is Cc1cn(-c2cc(Br)cc([N+](=O)[O-])c2)cn1.
What is the InChIKey of 1-(3-bromo-5-nitrophenyl)-4-methylimidazole?
The InChIKey is UNQZDAQZSWDUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O2/c1-7-5-13(6-12-7)9-2-8(11)3-10(4-9)14(15)16/h2-6H,1H3.
What are the key properties of 1-(3-bromo-5-nitrophenyl)-4-methylimidazole?
1-(3-bromo-5-nitrophenyl)-4-methylimidazole 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-(3-bromo-5-nitrophenyl)-4-methylimidazole is sourced from PubChem (CID 142426818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).