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

C12H12BrIO3 — CID 134642723

IUPACethyl 2-(3-bromo-2-oxopropyl)-6-iodobenzoate
SMILESCCOC(=O)c1c(I)cccc1CC(=O)CBr
InChIInChI=1S/C12H12BrIO3/c1-2-17-12(16)11-8(6-9(15)7-13)4-3-5-10(11)14/h3-5H,2,6-7H2,1H3
InChIKeyDBUSIBIRRBQTGB-UHFFFAOYSA-N
MW411.03 g/mol
LogP2.97
Rot. Bonds5

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

ethyl 2-(3-bromo-2-oxopropyl)-6-iodobenzoate (PubChem CID 134642723) has the molecular formula C12H12BrIO3 and a molecular weight of 411.03 g/mol. Its IUPAC name is ethyl 2-(3-bromo-2-oxopropyl)-6-iodobenzoate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-2-oxopropyl)-6-iodobenzoate
PubChem CID134642723
Molecular FormulaC12H12BrIO3
Molecular Weight411.03 g/mol
Exact Mass409.90
IUPAC Nameethyl 2-(3-bromo-2-oxopropyl)-6-iodobenzoate
SMILESCCOC(=O)c1c(I)cccc1CC(=O)CBr
InChIInChI=1S/C12H12BrIO3/c1-2-17-12(16)11-8(6-9(15)7-13)4-3-5-10(11)14/h3-5H,2,6-7H2,1H3
InChIKeyDBUSIBIRRBQTGB-UHFFFAOYSA-N
XLogP2.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.03
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-bromo-2-oxopropyl)-6-hydroxybenzoate
CID 134641025
ethyl 2-(bromomethyl)-6-(3-chloro-2-oxopropyl)benzoate
CID 134648977
ethyl 2-iodo-6-propanoylbenzoate
CID 134641127
ethyl 3-(3-bromo-2-oxopropyl)-2-cyanobenzoate
CID 134643967
ethyl 2-(bromomethyl)-6-hydroxybenzoate
CID 69031020
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-(3-chloro-2-oxopropyl)-6-sulfanylbenzoate
CID 134642682
ethyl 2-methyl-6-(2-oxopropyl)benzoate
CID 134632319
ethyl 2,6-dimethylbenzoate
CID 520807
ethyl 2-(3-bromopropyl)-6-hydroxybenzoate
CID 134642008
1-bromo-3-(3-ethyl-2-hydroxyphenyl)propan-2-one
CID 134616596

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-2-oxopropyl)-6-iodobenzoate?
The IUPAC name of ethyl 2-(3-bromo-2-oxopropyl)-6-iodobenzoate (CID 134642723) is ethyl 2-(3-bromo-2-oxopropyl)-6-iodobenzoate.
What is the SMILES notation for ethyl 2-(3-bromo-2-oxopropyl)-6-iodobenzoate?
The canonical SMILES for ethyl 2-(3-bromo-2-oxopropyl)-6-iodobenzoate is CCOC(=O)c1c(I)cccc1CC(=O)CBr.
What is the InChIKey of ethyl 2-(3-bromo-2-oxopropyl)-6-iodobenzoate?
The InChIKey is DBUSIBIRRBQTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrIO3/c1-2-17-12(16)11-8(6-9(15)7-13)4-3-5-10(11)14/h3-5H,2,6-7H2,1H3.
What are the key properties of ethyl 2-(3-bromo-2-oxopropyl)-6-iodobenzoate?
ethyl 2-(3-bromo-2-oxopropyl)-6-iodobenzoate has a molecular weight of 411.03 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-2-oxopropyl)-6-iodobenzoate is sourced from PubChem (CID 134642723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).