(3-bromophenyl)methyl 3-oxobutanoate

C11H11BrO3 — CID 138594120

IUPAC(3-bromophenyl)methyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCc1cccc(Br)c1
InChIInChI=1S/C11H11BrO3/c1-8(13)5-11(14)15-7-9-3-2-4-10(12)6-9/h2-4,6H,5,7H2,1H3
InChIKeyMNSXLLAIIBXDAN-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.47
Rot. Bonds4

About (3-bromophenyl)methyl 3-oxobutanoate

(3-bromophenyl)methyl 3-oxobutanoate (PubChem CID 138594120) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is (3-bromophenyl)methyl 3-oxobutanoate.

Molecular Properties

Compound Name(3-bromophenyl)methyl 3-oxobutanoate
PubChem CID138594120
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Name(3-bromophenyl)methyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCc1cccc(Br)c1
InChIInChI=1S/C11H11BrO3/c1-8(13)5-11(14)15-7-9-3-2-4-10(12)6-9/h2-4,6H,5,7H2,1H3
InChIKeyMNSXLLAIIBXDAN-UHFFFAOYSA-N
XLogP2.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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

bis[(3-bromophenyl)methyl] pentanedioate
CID 91708477
(3-bromophenyl)methyl 3-amino-3-methylbutanoate
CID 82824054
benzyl 4-(3-bromophenyl)-3-oxobutanoate
CID 11566421
(3-bromophenyl)methyl (2R)-2-aminobutanoate
CID 82823732
5-O-[(3-bromophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708476
(3-bromophenyl)methyl prop-2-ynoate
CID 175311975
(3,4-dichlorophenyl)methyl 3-oxobutanoate
CID 3303006
(3-bromophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate
CID 7839574
4-[(3-bromophenyl)methoxy]pentan-2-one
CID 82826907
(3-bromophenyl)methyl (2R)-2-amino-3,3-dimethylbutanoate
CID 113353141
(3-bromophenyl)methyl 2-(azetidin-3-yl)acetate
CID 82824071
(3-carbamoylphenyl)methyl 2-[(3-bromobenzoyl)amino]acetate
CID 55634531

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)methyl 3-oxobutanoate?
The IUPAC name of (3-bromophenyl)methyl 3-oxobutanoate (CID 138594120) is (3-bromophenyl)methyl 3-oxobutanoate.
What is the SMILES notation for (3-bromophenyl)methyl 3-oxobutanoate?
The canonical SMILES for (3-bromophenyl)methyl 3-oxobutanoate is CC(=O)CC(=O)OCc1cccc(Br)c1.
What is the InChIKey of (3-bromophenyl)methyl 3-oxobutanoate?
The InChIKey is MNSXLLAIIBXDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-8(13)5-11(14)15-7-9-3-2-4-10(12)6-9/h2-4,6H,5,7H2,1H3.
What are the key properties of (3-bromophenyl)methyl 3-oxobutanoate?
(3-bromophenyl)methyl 3-oxobutanoate has a molecular weight of 271.11 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)methyl 3-oxobutanoate is sourced from PubChem (CID 138594120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).