ethyl 4-(1-bromopropyl)benzoate

C12H15BrO2 — CID 145000592

IUPACethyl 4-(1-bromopropyl)benzoate
SMILESCCOC(=O)c1ccc(C(Br)CC)cc1
InChIInChI=1S/C12H15BrO2/c1-3-11(13)9-5-7-10(8-6-9)12(14)15-4-2/h5-8,11H,3-4H2,1-2H3
InChIKeyUSDIAJRGOAKKRS-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.71
Rot. Bonds4

About ethyl 4-(1-bromopropyl)benzoate

ethyl 4-(1-bromopropyl)benzoate (PubChem CID 145000592) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is ethyl 4-(1-bromopropyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(1-bromopropyl)benzoate
PubChem CID145000592
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Nameethyl 4-(1-bromopropyl)benzoate
SMILESCCOC(=O)c1ccc(C(Br)CC)cc1
InChIInChI=1S/C12H15BrO2/c1-3-11(13)9-5-7-10(8-6-9)12(14)15-4-2/h5-8,11H,3-4H2,1-2H3
InChIKeyUSDIAJRGOAKKRS-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.71
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 4-(1-amino-2,2-dimethylpropyl)benzoate
CID 58417255
ethyl 4-[hydroxy-(4-methylphenyl)methyl]benzoate
CID 138971712
ethyl 4-[(1S)-1-amino-2,2-dimethylpropyl]benzoate
CID 58417508
ethyl 4-(2-bromo-3-ethoxy-3-oxopropanoyl)benzoate
CID 155307381
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-(1-hydroxybutyl)benzoate
CID 67981039
ethyl 4-[4-(1-hydroxyethyl)phenyl]benzoate
CID 14425758
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-aminobenzoate
CID 2337
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethyl 4-(1,2-dihydroxy-3-sulfanylpropyl)benzoate
CID 170821025
ethyl 4-[chloro(cyano)methyl]benzoate
CID 121221717

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-bromopropyl)benzoate?
The IUPAC name of ethyl 4-(1-bromopropyl)benzoate (CID 145000592) is ethyl 4-(1-bromopropyl)benzoate.
What is the SMILES notation for ethyl 4-(1-bromopropyl)benzoate?
The canonical SMILES for ethyl 4-(1-bromopropyl)benzoate is CCOC(=O)c1ccc(C(Br)CC)cc1.
What is the InChIKey of ethyl 4-(1-bromopropyl)benzoate?
The InChIKey is USDIAJRGOAKKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-3-11(13)9-5-7-10(8-6-9)12(14)15-4-2/h5-8,11H,3-4H2,1-2H3.
What are the key properties of ethyl 4-(1-bromopropyl)benzoate?
ethyl 4-(1-bromopropyl)benzoate has a molecular weight of 271.15 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-bromopropyl)benzoate is sourced from PubChem (CID 145000592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).