3-(2-bromophenyl)-3-oxo-2-phenylpropanal

C15H11BrO2 — CID 52912679

IUPAC3-(2-bromophenyl)-3-oxo-2-phenylpropanal
SMILESO=CC(C(=O)c1ccccc1Br)c1ccccc1
InChIInChI=1S/C15H11BrO2/c16-14-9-5-4-8-12(14)15(18)13(10-17)11-6-2-1-3-7-11/h1-10,13H
InChIKeyIBBYZMGZHYXLHA-UHFFFAOYSA-N
MW303.16 g/mol
LogP3.61
Rot. Bonds4

About 3-(2-bromophenyl)-3-oxo-2-phenylpropanal

3-(2-bromophenyl)-3-oxo-2-phenylpropanal (PubChem CID 52912679) has the molecular formula C15H11BrO2 and a molecular weight of 303.16 g/mol. Its IUPAC name is 3-(2-bromophenyl)-3-oxo-2-phenylpropanal.

Molecular Properties

Compound Name3-(2-bromophenyl)-3-oxo-2-phenylpropanal
PubChem CID52912679
Molecular FormulaC15H11BrO2
Molecular Weight303.16 g/mol
Exact Mass301.99
IUPAC Name3-(2-bromophenyl)-3-oxo-2-phenylpropanal
SMILESO=CC(C(=O)c1ccccc1Br)c1ccccc1
InChIInChI=1S/C15H11BrO2/c16-14-9-5-4-8-12(14)15(18)13(10-17)11-6-2-1-3-7-11/h1-10,13H
InChIKeyIBBYZMGZHYXLHA-UHFFFAOYSA-N
XLogP3.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromophenyl)-2,2-dihydroxyethanone
CID 14046171
3-oxo-2-phenylpropanoate
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[2-(2-bromophenyl)-2-oxo-1-phenylethyl] acetate
CID 67347861
1-(2-bromophenyl)-2-hydroxy-3-methylbutan-1-one
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2-(2-bromophenyl)-2-oxoacetic acid
CID 4241115
1-(2-bromophenyl)-2,2-bis(phenylmethoxy)ethanone
CID 70048792
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CID 14715010
1-(2-bromophenyl)-2-cyclopropylpropan-1-one
CID 101490237
3,4,5,6-tetraoxo-2,6-diphenylhexanal
CID 90107760
1-(2-bromophenyl)-2-methylpentan-1-one
CID 107891390
2-bromo-1-(2-bromophenyl)-2,2-dichloroethanone
CID 155907008
1-(2-bromophenyl)-2,2,2-trichloroethanone
CID 102572456

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-3-oxo-2-phenylpropanal?
The IUPAC name of 3-(2-bromophenyl)-3-oxo-2-phenylpropanal (CID 52912679) is 3-(2-bromophenyl)-3-oxo-2-phenylpropanal.
What is the SMILES notation for 3-(2-bromophenyl)-3-oxo-2-phenylpropanal?
The canonical SMILES for 3-(2-bromophenyl)-3-oxo-2-phenylpropanal is O=CC(C(=O)c1ccccc1Br)c1ccccc1.
What is the InChIKey of 3-(2-bromophenyl)-3-oxo-2-phenylpropanal?
The InChIKey is IBBYZMGZHYXLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrO2/c16-14-9-5-4-8-12(14)15(18)13(10-17)11-6-2-1-3-7-11/h1-10,13H.
What are the key properties of 3-(2-bromophenyl)-3-oxo-2-phenylpropanal?
3-(2-bromophenyl)-3-oxo-2-phenylpropanal has a molecular weight of 303.16 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-3-oxo-2-phenylpropanal is sourced from PubChem (CID 52912679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).