2-bromo-1-(2-phenylquinolin-4-yl)ethanone;hydrobromide

C17H13Br2NO — CID 86652932

IUPAC2-bromo-1-(2-phenylquinolin-4-yl)ethanone;hydrobromide
SMILESBr.O=C(CBr)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C17H12BrNO.BrH/c18-11-17(20)14-10-16(12-6-2-1-3-7-12)19-15-9-5-4-8-13(14)15;/h1-10H,11H2;1H
InChIKeyVPOAOJNCYSQZSZ-UHFFFAOYSA-N
MW407.11 g/mol
LogP5.06
Rot. Bonds3

About 2-bromo-1-(2-phenylquinolin-4-yl)ethanone;hydrobromide

2-bromo-1-(2-phenylquinolin-4-yl)ethanone;hydrobromide (PubChem CID 86652932) has the molecular formula C17H13Br2NO and a molecular weight of 407.11 g/mol. Its IUPAC name is 2-bromo-1-(2-phenylquinolin-4-yl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-bromo-1-(2-phenylquinolin-4-yl)ethanone;hydrobromide
PubChem CID86652932
Molecular FormulaC17H13Br2NO
Molecular Weight407.11 g/mol
Exact Mass404.94
IUPAC Name2-bromo-1-(2-phenylquinolin-4-yl)ethanone;hydrobromide
SMILESBr.O=C(CBr)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C17H12BrNO.BrH/c18-11-17(20)14-10-16(12-6-2-1-3-7-12)19-15-9-5-4-8-13(14)15;/h1-10H,11H2;1H
InChIKeyVPOAOJNCYSQZSZ-UHFFFAOYSA-N
XLogP5.06
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.11
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-phenylquinolin-4-yl)ethanone;hydrobromide?
The IUPAC name of 2-bromo-1-(2-phenylquinolin-4-yl)ethanone;hydrobromide (CID 86652932) is 2-bromo-1-(2-phenylquinolin-4-yl)ethanone;hydrobromide.
What is the SMILES notation for 2-bromo-1-(2-phenylquinolin-4-yl)ethanone;hydrobromide?
The canonical SMILES for 2-bromo-1-(2-phenylquinolin-4-yl)ethanone;hydrobromide is Br.O=C(CBr)c1cc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of 2-bromo-1-(2-phenylquinolin-4-yl)ethanone;hydrobromide?
The InChIKey is VPOAOJNCYSQZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO.BrH/c18-11-17(20)14-10-16(12-6-2-1-3-7-12)19-15-9-5-4-8-13(14)15;/h1-10H,11H2;1H.
What are the key properties of 2-bromo-1-(2-phenylquinolin-4-yl)ethanone;hydrobromide?
2-bromo-1-(2-phenylquinolin-4-yl)ethanone;hydrobromide has a molecular weight of 407.11 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-phenylquinolin-4-yl)ethanone;hydrobromide is sourced from PubChem (CID 86652932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).