methyl 2-bromo-5-(3-oxopropyl)benzoate

C11H11BrO3 — CID 134648506

IUPACmethyl 2-bromo-5-(3-oxopropyl)benzoate
SMILESCOC(=O)c1cc(CCC=O)ccc1Br
InChIInChI=1S/C11H11BrO3/c1-15-11(14)9-7-8(3-2-6-13)4-5-10(9)12/h4-7H,2-3H2,1H3
InChIKeyGJYXCWJOEFJLDL-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.37
Rot. Bonds4

About methyl 2-bromo-5-(3-oxopropyl)benzoate

methyl 2-bromo-5-(3-oxopropyl)benzoate (PubChem CID 134648506) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is methyl 2-bromo-5-(3-oxopropyl)benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-5-(3-oxopropyl)benzoate
PubChem CID134648506
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Namemethyl 2-bromo-5-(3-oxopropyl)benzoate
SMILESCOC(=O)c1cc(CCC=O)ccc1Br
InChIInChI=1S/C11H11BrO3/c1-15-11(14)9-7-8(3-2-6-13)4-5-10(9)12/h4-7H,2-3H2,1H3
InChIKeyGJYXCWJOEFJLDL-UHFFFAOYSA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-(3-oxopropyl)benzoate?
The IUPAC name of methyl 2-bromo-5-(3-oxopropyl)benzoate (CID 134648506) is methyl 2-bromo-5-(3-oxopropyl)benzoate.
What is the SMILES notation for methyl 2-bromo-5-(3-oxopropyl)benzoate?
The canonical SMILES for methyl 2-bromo-5-(3-oxopropyl)benzoate is COC(=O)c1cc(CCC=O)ccc1Br.
What is the InChIKey of methyl 2-bromo-5-(3-oxopropyl)benzoate?
The InChIKey is GJYXCWJOEFJLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-15-11(14)9-7-8(3-2-6-13)4-5-10(9)12/h4-7H,2-3H2,1H3.
What are the key properties of methyl 2-bromo-5-(3-oxopropyl)benzoate?
methyl 2-bromo-5-(3-oxopropyl)benzoate has a molecular weight of 271.11 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-bromo-5-(3-oxopropyl)benzoate is sourced from PubChem (CID 134648506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).