[2-(2-bromophenyl)acetyl] propanoate

C11H11BrO3 — CID 90987383

IUPAC[2-(2-bromophenyl)acetyl] propanoate
SMILESCCC(=O)OC(=O)Cc1ccccc1Br
InChIInChI=1S/C11H11BrO3/c1-2-10(13)15-11(14)7-8-5-3-4-6-9(8)12/h3-6H,2,7H2,1H3
InChIKeyGHDUMXGFLQWLBW-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.47
Rot. Bonds3

About [2-(2-bromophenyl)acetyl] propanoate

[2-(2-bromophenyl)acetyl] propanoate (PubChem CID 90987383) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is [2-(2-bromophenyl)acetyl] propanoate.

Molecular Properties

Compound Name[2-(2-bromophenyl)acetyl] propanoate
PubChem CID90987383
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Name[2-(2-bromophenyl)acetyl] propanoate
SMILESCCC(=O)OC(=O)Cc1ccccc1Br
InChIInChI=1S/C11H11BrO3/c1-2-10(13)15-11(14)7-8-5-3-4-6-9(8)12/h3-6H,2,7H2,1H3
InChIKeyGHDUMXGFLQWLBW-UHFFFAOYSA-N
XLogP2.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromophenyl)pentane-2,3-dione
CID 173141263
(2-phenylacetyl) propanoate
CID 91029268
2-(2-bromophenyl)acetyl bromide
CID 87290551
1-(2-bromophenyl)-3-(ethylamino)propan-2-one
CID 116562504
4-O-[5-[2-(2-bromophenyl)acetyl]oxy-5-oxopentyl] 1-O-methyl but-2-enedioate
CID 90749240
1-(2-bromophenyl)-3,3-dimethylbutan-2-one
CID 59617524
1-(2-bromophenyl)-3-(propylamino)propan-2-one
CID 116562785
2-phenylethyl 2-(2-bromophenyl)acetate
CID 141456939
1-(2-bromophenyl)-2-methylpentan-3-one
CID 10967063
(E)-1-(2-bromophenyl)hex-3-en-2-one
CID 103454323
2-[2-(bromomethyl)phenyl]ethyl propanoate
CID 174385398
[2-(2-methoxyphenyl)acetyl] 2-(2-methylphenyl)acetate
CID 57251946

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromophenyl)acetyl] propanoate?
The IUPAC name of [2-(2-bromophenyl)acetyl] propanoate (CID 90987383) is [2-(2-bromophenyl)acetyl] propanoate.
What is the SMILES notation for [2-(2-bromophenyl)acetyl] propanoate?
The canonical SMILES for [2-(2-bromophenyl)acetyl] propanoate is CCC(=O)OC(=O)Cc1ccccc1Br.
What is the InChIKey of [2-(2-bromophenyl)acetyl] propanoate?
The InChIKey is GHDUMXGFLQWLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-2-10(13)15-11(14)7-8-5-3-4-6-9(8)12/h3-6H,2,7H2,1H3.
What are the key properties of [2-(2-bromophenyl)acetyl] propanoate?
[2-(2-bromophenyl)acetyl] propanoate has a molecular weight of 271.11 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromophenyl)acetyl] propanoate is sourced from PubChem (CID 90987383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).