1-(4-nitrophenyl)-2-quinolin-1-ium-1-ylethanone bromide

C17H13BrN2O3 — CID 2781179

IUPAC1-(4-nitrophenyl)-2-quinolin-1-ium-1-ylethanone bromide
SMILESO=C(C[n+]1cccc2ccccc21)c1ccc([N+](=O)[O-])cc1.[Br-]
InChIInChI=1S/C17H13N2O3.BrH/c20-17(14-7-9-15(10-8-14)19(21)22)12-18-11-3-5-13-4-1-2-6-16(13)18;/h1-11H,12H2;1H/q+1;/p-1
InChIKeyZMUFEDAXUIFUSM-UHFFFAOYSA-M
MW373.21 g/mol
LogP-0.08
Rot. Bonds4

About 1-(4-nitrophenyl)-2-quinolin-1-ium-1-ylethanone bromide

1-(4-nitrophenyl)-2-quinolin-1-ium-1-ylethanone bromide (PubChem CID 2781179) has the molecular formula C17H13BrN2O3 and a molecular weight of 373.21 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-2-quinolin-1-ium-1-ylethanone bromide.

Molecular Properties

Compound Name1-(4-nitrophenyl)-2-quinolin-1-ium-1-ylethanone bromide
PubChem CID2781179
Molecular FormulaC17H13BrN2O3
Molecular Weight373.21 g/mol
Exact Mass372.01
IUPAC Name1-(4-nitrophenyl)-2-quinolin-1-ium-1-ylethanone bromide
SMILESO=C(C[n+]1cccc2ccccc21)c1ccc([N+](=O)[O-])cc1.[Br-]
InChIInChI=1S/C17H13N2O3.BrH/c20-17(14-7-9-15(10-8-14)19(21)22)12-18-11-3-5-13-4-1-2-6-16(13)18;/h1-11H,12H2;1H/q+1;/p-1
InChIKeyZMUFEDAXUIFUSM-UHFFFAOYSA-M
XLogP-0.08
TPSA64.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-(4-nitrophenyl)-2-quinolin-1-ium-1-ylethanone bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-2-quinolin-1-ium-1-ylethanone bromide?
The IUPAC name of 1-(4-nitrophenyl)-2-quinolin-1-ium-1-ylethanone bromide (CID 2781179) is 1-(4-nitrophenyl)-2-quinolin-1-ium-1-ylethanone bromide.
What is the SMILES notation for 1-(4-nitrophenyl)-2-quinolin-1-ium-1-ylethanone bromide?
The canonical SMILES for 1-(4-nitrophenyl)-2-quinolin-1-ium-1-ylethanone bromide is O=C(C[n+]1cccc2ccccc21)c1ccc([N+](=O)[O-])cc1.[Br-].
What is the InChIKey of 1-(4-nitrophenyl)-2-quinolin-1-ium-1-ylethanone bromide?
The InChIKey is ZMUFEDAXUIFUSM-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13N2O3.BrH/c20-17(14-7-9-15(10-8-14)19(21)22)12-18-11-3-5-13-4-1-2-6-16(13)18;/h1-11H,12H2;1H/q+1;/p-1.
What are the key properties of 1-(4-nitrophenyl)-2-quinolin-1-ium-1-ylethanone bromide?
1-(4-nitrophenyl)-2-quinolin-1-ium-1-ylethanone bromide has a molecular weight of 373.21 g/mol, XLogP of -0.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-2-quinolin-1-ium-1-ylethanone bromide is sourced from PubChem (CID 2781179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).