3-(3-bromophenyl)-1-phenylprop-2-yn-1-one

C15H9BrO — CID 13072742

IUPAC3-(3-bromophenyl)-1-phenylprop-2-yn-1-one
SMILESO=C(C#Cc1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C15H9BrO/c16-14-8-4-5-12(11-14)9-10-15(17)13-6-2-1-3-7-13/h1-8,11H
InChIKeyKQRIMCZJUZVCHT-UHFFFAOYSA-N
MW285.14 g/mol
LogP3.68
Rot. Bonds1

About 3-(3-bromophenyl)-1-phenylprop-2-yn-1-one

3-(3-bromophenyl)-1-phenylprop-2-yn-1-one (PubChem CID 13072742) has the molecular formula C15H9BrO and a molecular weight of 285.14 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-phenylprop-2-yn-1-one.

Molecular Properties

Compound Name3-(3-bromophenyl)-1-phenylprop-2-yn-1-one
PubChem CID13072742
Molecular FormulaC15H9BrO
Molecular Weight285.14 g/mol
Exact Mass283.98
IUPAC Name3-(3-bromophenyl)-1-phenylprop-2-yn-1-one
SMILESO=C(C#Cc1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C15H9BrO/c16-14-8-4-5-12(11-14)9-10-15(17)13-6-2-1-3-7-13/h1-8,11H
InChIKeyKQRIMCZJUZVCHT-UHFFFAOYSA-N
XLogP3.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(3-bromophenyl)-1-phenylprop-2-yn-1-one with MolForge

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

Launch Full Analysis

Related Compounds

1-(3-methylphenyl)-3-phenylprop-2-yn-1-one
CID 12660273
3-(4-hydroxyphenyl)-1-phenylprop-2-yn-1-one
CID 11481454
3-bromobenzoic acid;ethane
CID 143530590
1-[2-(3-bromophenyl)ethynyl]-2-nitrobenzene
CID 102320563
3-(2-phenylethynyl)benzoate
CID 6994341
N-benzoyl-3-bromobenzamide
CID 118577200
3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one
CID 101128988
3-chloro-1-phenylprop-2-yn-1-one
CID 15335754
1-bromo-3-(3-iodoprop-1-ynyl)benzene
CID 91874993
CID 89292002
CID 89292002
1-(4-nitrophenyl)-3-phenylprop-2-yn-1-one
CID 891179
2,4-bis(3-bromophenyl)-1,5-diphenylpenta-1,4-dien-3-one
CID 156774836

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-phenylprop-2-yn-1-one?
The IUPAC name of 3-(3-bromophenyl)-1-phenylprop-2-yn-1-one (CID 13072742) is 3-(3-bromophenyl)-1-phenylprop-2-yn-1-one.
What is the SMILES notation for 3-(3-bromophenyl)-1-phenylprop-2-yn-1-one?
The canonical SMILES for 3-(3-bromophenyl)-1-phenylprop-2-yn-1-one is O=C(C#Cc1cccc(Br)c1)c1ccccc1.
What is the InChIKey of 3-(3-bromophenyl)-1-phenylprop-2-yn-1-one?
The InChIKey is KQRIMCZJUZVCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrO/c16-14-8-4-5-12(11-14)9-10-15(17)13-6-2-1-3-7-13/h1-8,11H.
What are the key properties of 3-(3-bromophenyl)-1-phenylprop-2-yn-1-one?
3-(3-bromophenyl)-1-phenylprop-2-yn-1-one has a molecular weight of 285.14 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1-phenylprop-2-yn-1-one is sourced from PubChem (CID 13072742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).