methyl 2-(4-bromophenyl)-3-oxobutanoate

C11H11BrO3 — CID 82306028

IUPACmethyl 2-(4-bromophenyl)-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)c1ccc(Br)cc1
InChIInChI=1S/C11H11BrO3/c1-7(13)10(11(14)15-2)8-3-5-9(12)6-4-8/h3-6,10H,1-2H3
InChIKeyYLJZBDKCFQDBGL-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.29
Rot. Bonds3

About methyl 2-(4-bromophenyl)-3-oxobutanoate

methyl 2-(4-bromophenyl)-3-oxobutanoate (PubChem CID 82306028) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is methyl 2-(4-bromophenyl)-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-(4-bromophenyl)-3-oxobutanoate
PubChem CID82306028
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Namemethyl 2-(4-bromophenyl)-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)c1ccc(Br)cc1
InChIInChI=1S/C11H11BrO3/c1-7(13)10(11(14)15-2)8-3-5-9(12)6-4-8/h3-6,10H,1-2H3
InChIKeyYLJZBDKCFQDBGL-UHFFFAOYSA-N
XLogP2.29
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 ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-(4-bromophenyl)-3-oxobutanoate 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

3-(4-bromophenyl)pentane-2,4-dione
CID 14816158
methyl 2-(4-nitrophenyl)-3-oxobutanoate
CID 70847712
1,2-bis(4-bromophenyl)butane-1,3-dione
CID 57266867
methyl (2R)-2-acetamido-2-(4-bromophenyl)acetate
CID 94813092
ethane;methyl 3-(4-bromophenyl)-2-methylbutanoate
CID 142474459
methyl (2R,3S)-2-amino-3-(4-bromophenyl)-3-hydroxypropanoate
CID 14314190
methyl 2-(4-bromophenyl)-3-methoxypropanoate
CID 117245340
2-(4-bromophenyl)-3-ethoxy-3-oxopropanoic acid
CID 23372308
methyl (2R)-2-(4-bromophenyl)-2-cyanoacetate
CID 94270675
methyl (2S,3R)-3-(4-bromophenyl)-3-hydroxy-2-phenylpropanoate
CID 72545735
ditert-butyl 2-(4-bromophenyl)propanedioate
CID 57352041
methyl 2-(4-bromophenyl)-2-[(2-chloro-2-fluoroacetyl)amino]acetate
CID 166427854

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromophenyl)-3-oxobutanoate?
The IUPAC name of methyl 2-(4-bromophenyl)-3-oxobutanoate (CID 82306028) is methyl 2-(4-bromophenyl)-3-oxobutanoate.
What is the SMILES notation for methyl 2-(4-bromophenyl)-3-oxobutanoate?
The canonical SMILES for methyl 2-(4-bromophenyl)-3-oxobutanoate is COC(=O)C(C(C)=O)c1ccc(Br)cc1.
What is the InChIKey of methyl 2-(4-bromophenyl)-3-oxobutanoate?
The InChIKey is YLJZBDKCFQDBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-7(13)10(11(14)15-2)8-3-5-9(12)6-4-8/h3-6,10H,1-2H3.
What are the key properties of methyl 2-(4-bromophenyl)-3-oxobutanoate?
methyl 2-(4-bromophenyl)-3-oxobutanoate has a molecular weight of 271.11 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromophenyl)-3-oxobutanoate is sourced from PubChem (CID 82306028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).