ethyl 4-bromo-3-(1-bromoethyl)benzoate

C11H12Br2O2 — CID 174587875

IUPACethyl 4-bromo-3-(1-bromoethyl)benzoate
SMILESCCOC(=O)c1ccc(Br)c(C(C)Br)c1
InChIInChI=1S/C11H12Br2O2/c1-3-15-11(14)8-4-5-10(13)9(6-8)7(2)12/h4-7H,3H2,1-2H3
InChIKeyWVFOWWKMAOHMBG-UHFFFAOYSA-N
MW336.02 g/mol
LogP4.08
Rot. Bonds3

About ethyl 4-bromo-3-(1-bromoethyl)benzoate

ethyl 4-bromo-3-(1-bromoethyl)benzoate (PubChem CID 174587875) has the molecular formula C11H12Br2O2 and a molecular weight of 336.02 g/mol. Its IUPAC name is ethyl 4-bromo-3-(1-bromoethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-bromo-3-(1-bromoethyl)benzoate
PubChem CID174587875
Molecular FormulaC11H12Br2O2
Molecular Weight336.02 g/mol
Exact Mass333.92
IUPAC Nameethyl 4-bromo-3-(1-bromoethyl)benzoate
SMILESCCOC(=O)c1ccc(Br)c(C(C)Br)c1
InChIInChI=1S/C11H12Br2O2/c1-3-15-11(14)8-4-5-10(13)9(6-8)7(2)12/h4-7H,3H2,1-2H3
InChIKeyWVFOWWKMAOHMBG-UHFFFAOYSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.02
LogP ≤ 54.08
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-bromo-3-hydrazinylbenzoate
CID 131028367
ethyl 4-amino-3-(1-bromo-2-oxopropyl)benzoate
CID 134643197
ethyl 4-(2-bromopropanoyl)-3-(difluoromethyl)benzoate
CID 134645403
ethyl 5-bromo-2-(1-bromoethyl)benzoate
CID 174594973
ethyl 4-bromo-3-thiocyanatobenzoate
CID 86767443
ethyl 3-bromo-4-(2-methylpentan-3-ylamino)benzoate
CID 43781192
ethyl 4-acetyl-3-bromobenzoate
CID 70257309
ethyl 3-bromo-4-(butan-2-ylamino)benzoate
CID 43684340
ethyl 3-bromo-4-(2-oxopropyl)benzoate
CID 134632847
ethyl 4-(1-bromo-2-oxopropyl)-3-ethoxybenzoate
CID 134641262
ethyl 4-(2-aminopropanoylamino)-3-bromobenzoate
CID 43703064
ethyl 3,4-diethoxybenzoate
CID 586407

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-3-(1-bromoethyl)benzoate?
The IUPAC name of ethyl 4-bromo-3-(1-bromoethyl)benzoate (CID 174587875) is ethyl 4-bromo-3-(1-bromoethyl)benzoate.
What is the SMILES notation for ethyl 4-bromo-3-(1-bromoethyl)benzoate?
The canonical SMILES for ethyl 4-bromo-3-(1-bromoethyl)benzoate is CCOC(=O)c1ccc(Br)c(C(C)Br)c1.
What is the InChIKey of ethyl 4-bromo-3-(1-bromoethyl)benzoate?
The InChIKey is WVFOWWKMAOHMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2O2/c1-3-15-11(14)8-4-5-10(13)9(6-8)7(2)12/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 4-bromo-3-(1-bromoethyl)benzoate?
ethyl 4-bromo-3-(1-bromoethyl)benzoate has a molecular weight of 336.02 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-3-(1-bromoethyl)benzoate is sourced from PubChem (CID 174587875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).