methyl 2-[(3-bromophenyl)methyl]-3-oxobutanoate

C12H13BrO3 — CID 19764144

IUPACmethyl 2-[(3-bromophenyl)methyl]-3-oxobutanoate
SMILESCOC(=O)C(Cc1cccc(Br)c1)C(C)=O
InChIInChI=1S/C12H13BrO3/c1-8(14)11(12(15)16-2)7-9-4-3-5-10(13)6-9/h3-6,11H,7H2,1-2H3
InChIKeySHGASUCJCKDXQH-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.37
Rot. Bonds4

About methyl 2-[(3-bromophenyl)methyl]-3-oxobutanoate

methyl 2-[(3-bromophenyl)methyl]-3-oxobutanoate (PubChem CID 19764144) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is methyl 2-[(3-bromophenyl)methyl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[(3-bromophenyl)methyl]-3-oxobutanoate
PubChem CID19764144
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Namemethyl 2-[(3-bromophenyl)methyl]-3-oxobutanoate
SMILESCOC(=O)C(Cc1cccc(Br)c1)C(C)=O
InChIInChI=1S/C12H13BrO3/c1-8(14)11(12(15)16-2)7-9-4-3-5-10(13)6-9/h3-6,11H,7H2,1-2H3
InChIKeySHGASUCJCKDXQH-UHFFFAOYSA-N
XLogP2.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.37
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

methyl 2-benzyl-3-oxobutanoate
CID 10679785
methyl 2-bromo-3-[(3-bromophenyl)methoxy]propanoate
CID 82828519
methyl 2-[(4-hydroxyphenyl)methyl]-3-oxobutanoate
CID 54108522
methyl 3-[(2R)-2-ethoxycarbonyl-3-oxobutyl]benzoate
CID 92845848
2-[[3-(2-carboxy-3-oxobutyl)phenyl]methyl]-3-oxobutanoic acid
CID 141240028
2-amino-3-(3-bromophenyl)-N,N-dimethylpropanamide
CID 116850260
2-bromo-3-(3-bromophenyl)propanamide
CID 104512986
1-bromo-3-(2,2-dimethoxyethyl)benzene;ethane
CID 143308934
(3-bromophenyl)methyl 3-oxobutanoate
CID 138594120
potassium;2-[(4-bromophenyl)methyl]propanedioic acid;dimethyl 2-[(4-bromophenyl)methyl]propanedioate;hydroxide
CID 158415250
methyl 2-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-oxobutanoate
CID 10803724
methyl 5-[2-(3-bromophenyl)-1-hydroxyethyl]furan-2-carboxylate
CID 106947176

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-bromophenyl)methyl]-3-oxobutanoate?
The IUPAC name of methyl 2-[(3-bromophenyl)methyl]-3-oxobutanoate (CID 19764144) is methyl 2-[(3-bromophenyl)methyl]-3-oxobutanoate.
What is the SMILES notation for methyl 2-[(3-bromophenyl)methyl]-3-oxobutanoate?
The canonical SMILES for methyl 2-[(3-bromophenyl)methyl]-3-oxobutanoate is COC(=O)C(Cc1cccc(Br)c1)C(C)=O.
What is the InChIKey of methyl 2-[(3-bromophenyl)methyl]-3-oxobutanoate?
The InChIKey is SHGASUCJCKDXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-8(14)11(12(15)16-2)7-9-4-3-5-10(13)6-9/h3-6,11H,7H2,1-2H3.
What are the key properties of methyl 2-[(3-bromophenyl)methyl]-3-oxobutanoate?
methyl 2-[(3-bromophenyl)methyl]-3-oxobutanoate has a molecular weight of 285.14 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-bromophenyl)methyl]-3-oxobutanoate is sourced from PubChem (CID 19764144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).