ethyl 5-bromo-2-(3-bromopropyl)benzoate

C12H14Br2O2 — CID 134633528

IUPACethyl 5-bromo-2-(3-bromopropyl)benzoate
SMILESCCOC(=O)c1cc(Br)ccc1CCCBr
InChIInChI=1S/C12H14Br2O2/c1-2-16-12(15)11-8-10(14)6-5-9(11)4-3-7-13/h5-6,8H,2-4,7H2,1H3
InChIKeyOCGURZWJNUEFQS-UHFFFAOYSA-N
MW350.05 g/mol
LogP3.95
Rot. Bonds5

About ethyl 5-bromo-2-(3-bromopropyl)benzoate

ethyl 5-bromo-2-(3-bromopropyl)benzoate (PubChem CID 134633528) has the molecular formula C12H14Br2O2 and a molecular weight of 350.05 g/mol. Its IUPAC name is ethyl 5-bromo-2-(3-bromopropyl)benzoate.

Molecular Properties

Compound Nameethyl 5-bromo-2-(3-bromopropyl)benzoate
PubChem CID134633528
Molecular FormulaC12H14Br2O2
Molecular Weight350.05 g/mol
Exact Mass347.94
IUPAC Nameethyl 5-bromo-2-(3-bromopropyl)benzoate
SMILESCCOC(=O)c1cc(Br)ccc1CCCBr
InChIInChI=1S/C12H14Br2O2/c1-2-16-12(15)11-8-10(14)6-5-9(11)4-3-7-13/h5-6,8H,2-4,7H2,1H3
InChIKeyOCGURZWJNUEFQS-UHFFFAOYSA-N
XLogP3.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.05
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-bromopropyl)-5-iodobenzoate
CID 134642746
ethyl 2-(3-bromopropyl)-5-nitrobenzoate
CID 134642504
ethyl 2-(3-bromopropyl)-5-(difluoromethoxy)benzoate
CID 134643956
ethyl 5-bromo-2-(3-bromopropanoyl)benzoate
CID 134633526
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
ethyl 5-(3-bromopropyl)-2-(cyanomethyl)benzoate
CID 134641844
ethyl 2,5-dibutylbenzoate
CID 166059942
ethyl 2-(3-bromopropyl)-4-(trifluoromethyl)benzoate
CID 134644303
methyl 2-(2-aminoethyl)-5-bromobenzoate
CID 44828922
ethyl 4-amino-3-(3-bromopropyl)benzoate
CID 134643213
ethyl 3-(3-bromopropyl)-2-methylsulfanylbenzoate
CID 134644992
ethyl 4-bromo-2-(methoxymethyl)benzoate
CID 141482166

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-(3-bromopropyl)benzoate?
The IUPAC name of ethyl 5-bromo-2-(3-bromopropyl)benzoate (CID 134633528) is ethyl 5-bromo-2-(3-bromopropyl)benzoate.
What is the SMILES notation for ethyl 5-bromo-2-(3-bromopropyl)benzoate?
The canonical SMILES for ethyl 5-bromo-2-(3-bromopropyl)benzoate is CCOC(=O)c1cc(Br)ccc1CCCBr.
What is the InChIKey of ethyl 5-bromo-2-(3-bromopropyl)benzoate?
The InChIKey is OCGURZWJNUEFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2O2/c1-2-16-12(15)11-8-10(14)6-5-9(11)4-3-7-13/h5-6,8H,2-4,7H2,1H3.
What are the key properties of ethyl 5-bromo-2-(3-bromopropyl)benzoate?
ethyl 5-bromo-2-(3-bromopropyl)benzoate has a molecular weight of 350.05 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-(3-bromopropyl)benzoate is sourced from PubChem (CID 134633528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).