methyl 2-bromo-3-oxo-3-phenylpropanoate

C10H9BrO3 — CID 71438799

IUPACmethyl 2-bromo-3-oxo-3-phenylpropanoate
SMILESCOC(=O)C(Br)C(=O)c1ccccc1
InChIInChI=1S/C10H9BrO3/c1-14-10(13)8(11)9(12)7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKeyLONSZFZHKVUSIQ-UHFFFAOYSA-N
MW257.08 g/mol
LogP1.81
Rot. Bonds3

About methyl 2-bromo-3-oxo-3-phenylpropanoate

methyl 2-bromo-3-oxo-3-phenylpropanoate (PubChem CID 71438799) has the molecular formula C10H9BrO3 and a molecular weight of 257.08 g/mol. Its IUPAC name is methyl 2-bromo-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-oxo-3-phenylpropanoate
PubChem CID71438799
Molecular FormulaC10H9BrO3
Molecular Weight257.08 g/mol
Exact Mass255.97
IUPAC Namemethyl 2-bromo-3-oxo-3-phenylpropanoate
SMILESCOC(=O)C(Br)C(=O)c1ccccc1
InChIInChI=1S/C10H9BrO3/c1-14-10(13)8(11)9(12)7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKeyLONSZFZHKVUSIQ-UHFFFAOYSA-N
XLogP1.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-cyano-3-oxo-3-phenylpropanoate
CID 98050501
methyl 2-(hydroxymethyl)-3-oxo-3-phenylpropanoate
CID 54180026
3-bromo-2,4-dioxo-4-phenylbutanoic acid
CID 142761729
1,1'-biphenyl;butyl 2-bromo-3-oxo-3-phenylpropanoate
CID 174413839
(2R,3R)-2-amino-3-methoxy-1-phenylbutan-1-one
CID 99867988
1-O-(1,3-dioxo-1,3-diphenylpropan-2-yl) 4-O-methyl 2,3-dihydroxybutanedioate
CID 141186850
2-bromo-1-phenylpropan-1-one;ethane
CID 91095802
methyl (2R,3R)-2,3-dibromo-3-phenylpropanoate
CID 6994239
ethane;methyl 2-benzoyl-4-oxopentanoate
CID 91281655
dimethyl 2-(4-phenylbenzoyl)propanedioate
CID 10852564
methoxycarbonyl 2-methyl-3-oxo-3-phenylpropanoate
CID 174535402
methyl (2R,3S)-2-anilino-3-methyl-4-oxo-4-phenylbutanoate
CID 162406484

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-oxo-3-phenylpropanoate?
The IUPAC name of methyl 2-bromo-3-oxo-3-phenylpropanoate (CID 71438799) is methyl 2-bromo-3-oxo-3-phenylpropanoate.
What is the SMILES notation for methyl 2-bromo-3-oxo-3-phenylpropanoate?
The canonical SMILES for methyl 2-bromo-3-oxo-3-phenylpropanoate is COC(=O)C(Br)C(=O)c1ccccc1.
What is the InChIKey of methyl 2-bromo-3-oxo-3-phenylpropanoate?
The InChIKey is LONSZFZHKVUSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO3/c1-14-10(13)8(11)9(12)7-5-3-2-4-6-7/h2-6,8H,1H3.
What are the key properties of methyl 2-bromo-3-oxo-3-phenylpropanoate?
methyl 2-bromo-3-oxo-3-phenylpropanoate has a molecular weight of 257.08 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 71438799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).