ethyl 2-(3-bromo-2-oxopropyl)-6-hydroxybenzoate

C12H13BrO4 — CID 134641025

IUPACethyl 2-(3-bromo-2-oxopropyl)-6-hydroxybenzoate
SMILESCCOC(=O)c1c(O)cccc1CC(=O)CBr
InChIInChI=1S/C12H13BrO4/c1-2-17-12(16)11-8(6-9(14)7-13)4-3-5-10(11)15/h3-5,15H,2,6-7H2,1H3
InChIKeyOGBJUVKRBUMQJT-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.08
Rot. Bonds5

About ethyl 2-(3-bromo-2-oxopropyl)-6-hydroxybenzoate

ethyl 2-(3-bromo-2-oxopropyl)-6-hydroxybenzoate (PubChem CID 134641025) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is ethyl 2-(3-bromo-2-oxopropyl)-6-hydroxybenzoate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-2-oxopropyl)-6-hydroxybenzoate
PubChem CID134641025
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Nameethyl 2-(3-bromo-2-oxopropyl)-6-hydroxybenzoate
SMILESCCOC(=O)c1c(O)cccc1CC(=O)CBr
InChIInChI=1S/C12H13BrO4/c1-2-17-12(16)11-8(6-9(14)7-13)4-3-5-10(11)15/h3-5,15H,2,6-7H2,1H3
InChIKeyOGBJUVKRBUMQJT-UHFFFAOYSA-N
XLogP2.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(bromomethyl)-6-hydroxybenzoate
CID 69031020
ethyl 2-(3-bromo-2-oxopropyl)-6-iodobenzoate
CID 134642723
ethyl 2-(3-bromopropyl)-6-hydroxybenzoate
CID 134642008
ethyl 2-(bromomethyl)-6-(3-chloro-2-oxopropyl)benzoate
CID 134648977
ethyl 2-amino-6-hydroxybenzoate
CID 70700315
ethyl 2-(3-chloro-2-oxopropyl)-6-sulfanylbenzoate
CID 134642682
ethyl 3-(3-bromo-2-oxopropyl)-2-cyanobenzoate
CID 134643967
1-bromo-3-(3-ethyl-2-hydroxyphenyl)propan-2-one
CID 134616596
ethyl 2-[2-(3-bromo-2-oxopropyl)-6-methylphenyl]acetate
CID 134631741
ethyl 3-amino-2-(3-bromo-2-oxopropyl)benzoate
CID 134645419
ethyl 2-methyl-6-(2-oxopropyl)benzoate
CID 134632319
ethyl 2,6-dimethylbenzoate
CID 520807

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-2-oxopropyl)-6-hydroxybenzoate?
The IUPAC name of ethyl 2-(3-bromo-2-oxopropyl)-6-hydroxybenzoate (CID 134641025) is ethyl 2-(3-bromo-2-oxopropyl)-6-hydroxybenzoate.
What is the SMILES notation for ethyl 2-(3-bromo-2-oxopropyl)-6-hydroxybenzoate?
The canonical SMILES for ethyl 2-(3-bromo-2-oxopropyl)-6-hydroxybenzoate is CCOC(=O)c1c(O)cccc1CC(=O)CBr.
What is the InChIKey of ethyl 2-(3-bromo-2-oxopropyl)-6-hydroxybenzoate?
The InChIKey is OGBJUVKRBUMQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-2-17-12(16)11-8(6-9(14)7-13)4-3-5-10(11)15/h3-5,15H,2,6-7H2,1H3.
What are the key properties of ethyl 2-(3-bromo-2-oxopropyl)-6-hydroxybenzoate?
ethyl 2-(3-bromo-2-oxopropyl)-6-hydroxybenzoate has a molecular weight of 301.14 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-2-oxopropyl)-6-hydroxybenzoate is sourced from PubChem (CID 134641025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).