5-(3-bromo-2-nitrophenyl)-1,2-diphenylimidazole

C21H14BrN3O2 — CID 90219443

IUPAC5-(3-bromo-2-nitrophenyl)-1,2-diphenylimidazole
SMILESO=[N+]([O-])c1c(Br)cccc1-c1cnc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C21H14BrN3O2/c22-18-13-7-12-17(20(18)25(26)27)19-14-23-21(15-8-3-1-4-9-15)24(19)16-10-5-2-6-11-16/h1-14H
InChIKeyVBFNMLPRHXVNAU-UHFFFAOYSA-N
MW420.27 g/mol
LogP5.88
Rot. Bonds4

About 5-(3-bromo-2-nitrophenyl)-1,2-diphenylimidazole

5-(3-bromo-2-nitrophenyl)-1,2-diphenylimidazole (PubChem CID 90219443) has the molecular formula C21H14BrN3O2 and a molecular weight of 420.27 g/mol. Its IUPAC name is 5-(3-bromo-2-nitrophenyl)-1,2-diphenylimidazole.

Molecular Properties

Compound Name5-(3-bromo-2-nitrophenyl)-1,2-diphenylimidazole
PubChem CID90219443
Molecular FormulaC21H14BrN3O2
Molecular Weight420.27 g/mol
Exact Mass419.03
IUPAC Name5-(3-bromo-2-nitrophenyl)-1,2-diphenylimidazole
SMILESO=[N+]([O-])c1c(Br)cccc1-c1cnc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C21H14BrN3O2/c22-18-13-7-12-17(20(18)25(26)27)19-14-23-21(15-8-3-1-4-9-15)24(19)16-10-5-2-6-11-16/h1-14H
InChIKeyVBFNMLPRHXVNAU-UHFFFAOYSA-N
XLogP5.88
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.27
LogP ≤ 55.88
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 5-(3-bromo-2-nitrophenyl)-1,2-diphenylimidazole?
The IUPAC name of 5-(3-bromo-2-nitrophenyl)-1,2-diphenylimidazole (CID 90219443) is 5-(3-bromo-2-nitrophenyl)-1,2-diphenylimidazole.
What is the SMILES notation for 5-(3-bromo-2-nitrophenyl)-1,2-diphenylimidazole?
The canonical SMILES for 5-(3-bromo-2-nitrophenyl)-1,2-diphenylimidazole is O=[N+]([O-])c1c(Br)cccc1-c1cnc(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of 5-(3-bromo-2-nitrophenyl)-1,2-diphenylimidazole?
The InChIKey is VBFNMLPRHXVNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN3O2/c22-18-13-7-12-17(20(18)25(26)27)19-14-23-21(15-8-3-1-4-9-15)24(19)16-10-5-2-6-11-16/h1-14H.
What are the key properties of 5-(3-bromo-2-nitrophenyl)-1,2-diphenylimidazole?
5-(3-bromo-2-nitrophenyl)-1,2-diphenylimidazole has a molecular weight of 420.27 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-2-nitrophenyl)-1,2-diphenylimidazole is sourced from PubChem (CID 90219443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).