1-(4-nitrophenyl)-2-(3-phenylimidazol-1-ium-1-yl)ethanone bromide

C17H14BrN3O3 — CID 23724336

IUPAC1-(4-nitrophenyl)-2-(3-phenylimidazol-1-ium-1-yl)ethanone bromide
SMILESO=C(C[n+]1ccn(-c2ccccc2)c1)c1ccc([N+](=O)[O-])cc1.[Br-]
InChIInChI=1S/C17H14N3O3.BrH/c21-17(14-6-8-16(9-7-14)20(22)23)12-18-10-11-19(13-18)15-4-2-1-3-5-15;/h1-11,13H,12H2;1H/q+1;/p-1
InChIKeyVUARWITZXBCWJN-UHFFFAOYSA-M
MW388.22 g/mol
LogP-0.44
Rot. Bonds5

About 1-(4-nitrophenyl)-2-(3-phenylimidazol-1-ium-1-yl)ethanone bromide

1-(4-nitrophenyl)-2-(3-phenylimidazol-1-ium-1-yl)ethanone bromide (PubChem CID 23724336) has the molecular formula C17H14BrN3O3 and a molecular weight of 388.22 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-2-(3-phenylimidazol-1-ium-1-yl)ethanone bromide.

Molecular Properties

Compound Name1-(4-nitrophenyl)-2-(3-phenylimidazol-1-ium-1-yl)ethanone bromide
PubChem CID23724336
Molecular FormulaC17H14BrN3O3
Molecular Weight388.22 g/mol
Exact Mass387.02
IUPAC Name1-(4-nitrophenyl)-2-(3-phenylimidazol-1-ium-1-yl)ethanone bromide
SMILESO=C(C[n+]1ccn(-c2ccccc2)c1)c1ccc([N+](=O)[O-])cc1.[Br-]
InChIInChI=1S/C17H14N3O3.BrH/c21-17(14-6-8-16(9-7-14)20(22)23)12-18-10-11-19(13-18)15-4-2-1-3-5-15;/h1-11,13H,12H2;1H/q+1;/p-1
InChIKeyVUARWITZXBCWJN-UHFFFAOYSA-M
XLogP-0.44
TPSA69.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.22
LogP ≤ 5-0.44
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-(1H-Imidazol-1-yl)phenyl)ethanone
CID 82316
CK 2289
CID 127769
4-(1H-imidazol-1-yl)benzaldehyde
CID 736530
(4-aminophenyl)(1-methyl-1H-imidazol-2-yl)methanone
CID 4961864
2-Imidazol-1-yl-1-(4-nitrophenyl)ethanone
CID 53600
(2-((1-isopropylpiperidin-4-yl)methoxy)-1-methyl-1H-imidazol-5-yl)(4-nitrophenyl)methanone
CID 10200160
1-(4-Aminophenyl)-2-(1h-imidazol-1-yl)ethanone
CID 53602
4-(1H-imidazol-1-yl)benzamide
CID 2768493
2-{4-nitrophenyl}-1-(1-methyl-1H-imidazol-2-yl)ethanone
CID 845876
[5-Amino-3-(4-methylphenyl)imidazol-4-yl]-(3-nitrophenyl)methanone
CID 867649
3-methyl-1-{4-[4-(3-methyl-1H-imidazol-3-ium-1-yl)benzoyl]phenyl}-1H-imidazol-3-ium diiodide
CID 16413496
CK 2130
CID 127770

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-2-(3-phenylimidazol-1-ium-1-yl)ethanone bromide?
The IUPAC name of 1-(4-nitrophenyl)-2-(3-phenylimidazol-1-ium-1-yl)ethanone bromide (CID 23724336) is 1-(4-nitrophenyl)-2-(3-phenylimidazol-1-ium-1-yl)ethanone bromide.
What is the SMILES notation for 1-(4-nitrophenyl)-2-(3-phenylimidazol-1-ium-1-yl)ethanone bromide?
The canonical SMILES for 1-(4-nitrophenyl)-2-(3-phenylimidazol-1-ium-1-yl)ethanone bromide is O=C(C[n+]1ccn(-c2ccccc2)c1)c1ccc([N+](=O)[O-])cc1.[Br-].
What is the InChIKey of 1-(4-nitrophenyl)-2-(3-phenylimidazol-1-ium-1-yl)ethanone bromide?
The InChIKey is VUARWITZXBCWJN-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14N3O3.BrH/c21-17(14-6-8-16(9-7-14)20(22)23)12-18-10-11-19(13-18)15-4-2-1-3-5-15;/h1-11,13H,12H2;1H/q+1;/p-1.
What are the key properties of 1-(4-nitrophenyl)-2-(3-phenylimidazol-1-ium-1-yl)ethanone bromide?
1-(4-nitrophenyl)-2-(3-phenylimidazol-1-ium-1-yl)ethanone bromide has a molecular weight of 388.22 g/mol, XLogP of -0.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-2-(3-phenylimidazol-1-ium-1-yl)ethanone bromide is sourced from PubChem (CID 23724336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).