ethyl 4-bromo-5-(bromomethyl)-2-chlorobenzoate

C10H9Br2ClO2 — CID 171004080

IUPACethyl 4-bromo-5-(bromomethyl)-2-chlorobenzoate
SMILESCCOC(=O)c1cc(CBr)c(Br)cc1Cl
InChIInChI=1S/C10H9Br2ClO2/c1-2-15-10(14)7-3-6(5-11)8(12)4-9(7)13/h3-4H,2,5H2,1H3
InChIKeyZRULODAWBUEXMH-UHFFFAOYSA-N
MW356.44 g/mol
LogP4.17
Rot. Bonds3

About ethyl 4-bromo-5-(bromomethyl)-2-chlorobenzoate

ethyl 4-bromo-5-(bromomethyl)-2-chlorobenzoate (PubChem CID 171004080) has the molecular formula C10H9Br2ClO2 and a molecular weight of 356.44 g/mol. Its IUPAC name is ethyl 4-bromo-5-(bromomethyl)-2-chlorobenzoate.

Molecular Properties

Compound Nameethyl 4-bromo-5-(bromomethyl)-2-chlorobenzoate
PubChem CID171004080
Molecular FormulaC10H9Br2ClO2
Molecular Weight356.44 g/mol
Exact Mass353.87
IUPAC Nameethyl 4-bromo-5-(bromomethyl)-2-chlorobenzoate
SMILESCCOC(=O)c1cc(CBr)c(Br)cc1Cl
InChIInChI=1S/C10H9Br2ClO2/c1-2-15-10(14)7-3-6(5-11)8(12)4-9(7)13/h3-4H,2,5H2,1H3
InChIKeyZRULODAWBUEXMH-UHFFFAOYSA-N
XLogP4.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 54.17
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-amino-5-bromo-2-chlorobenzoate
CID 171016700
ethyl 4-bromo-2-chloro-5-formylbenzoate
CID 171006696
ethyl 5-bromo-4-(bromomethyl)-2-cyanobenzoate
CID 131469687
methyl 4-bromo-2-chloro-5-ethylbenzoate
CID 130064473
ethyl 2-chloro-4,5-dimethylbenzoate
CID 82550536
ethyl 2-chloro-4,5-dihydroxybenzoate
CID 54196354
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 2-(bromomethyl)-3-chloro-5-methylbenzoate
CID 156791237
ethyl 5-bromo-4-chloro-2-hydroxybenzoate
CID 19701624
ethyl 2-(bromomethyl)-4,6-dichlorobenzoate
CID 171013140
ethyl 3-bromo-2-chloro-5-fluorobenzoate
CID 121227578
ethyl 3-chloronaphthalene-2-carboxylate
CID 90487598

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-5-(bromomethyl)-2-chlorobenzoate?
The IUPAC name of ethyl 4-bromo-5-(bromomethyl)-2-chlorobenzoate (CID 171004080) is ethyl 4-bromo-5-(bromomethyl)-2-chlorobenzoate.
What is the SMILES notation for ethyl 4-bromo-5-(bromomethyl)-2-chlorobenzoate?
The canonical SMILES for ethyl 4-bromo-5-(bromomethyl)-2-chlorobenzoate is CCOC(=O)c1cc(CBr)c(Br)cc1Cl.
What is the InChIKey of ethyl 4-bromo-5-(bromomethyl)-2-chlorobenzoate?
The InChIKey is ZRULODAWBUEXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br2ClO2/c1-2-15-10(14)7-3-6(5-11)8(12)4-9(7)13/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 4-bromo-5-(bromomethyl)-2-chlorobenzoate?
ethyl 4-bromo-5-(bromomethyl)-2-chlorobenzoate has a molecular weight of 356.44 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-5-(bromomethyl)-2-chlorobenzoate is sourced from PubChem (CID 171004080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).