ethyl 3-bromo-2-(bromomethyl)-4-chlorobenzoate

C10H9Br2ClO2 — CID 22072823

IUPACethyl 3-bromo-2-(bromomethyl)-4-chlorobenzoate
SMILESCCOC(=O)c1ccc(Cl)c(Br)c1CBr
InChIInChI=1S/C10H9Br2ClO2/c1-2-15-10(14)6-3-4-8(13)9(12)7(6)5-11/h3-4H,2,5H2,1H3
InChIKeyBWDLKKYUYBMNBJ-UHFFFAOYSA-N
MW356.44 g/mol
LogP4.17
Rot. Bonds3

About ethyl 3-bromo-2-(bromomethyl)-4-chlorobenzoate

ethyl 3-bromo-2-(bromomethyl)-4-chlorobenzoate (PubChem CID 22072823) has the molecular formula C10H9Br2ClO2 and a molecular weight of 356.44 g/mol. Its IUPAC name is ethyl 3-bromo-2-(bromomethyl)-4-chlorobenzoate.

Molecular Properties

Compound Nameethyl 3-bromo-2-(bromomethyl)-4-chlorobenzoate
PubChem CID22072823
Molecular FormulaC10H9Br2ClO2
Molecular Weight356.44 g/mol
Exact Mass353.87
IUPAC Nameethyl 3-bromo-2-(bromomethyl)-4-chlorobenzoate
SMILESCCOC(=O)c1ccc(Cl)c(Br)c1CBr
InChIInChI=1S/C10H9Br2ClO2/c1-2-15-10(14)6-3-4-8(13)9(12)7(6)5-11/h3-4H,2,5H2,1H3
InChIKeyBWDLKKYUYBMNBJ-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 3-bromo-2-(bromomethyl)-4-fluorobenzoate
CID 131266769
ethyl 2-(bromomethyl)-3,6-dichlorobenzoate
CID 86723724
ethyl 2-(bromomethyl)-3-chloro-5-methylbenzoate
CID 156791237
ethyl 4-amino-3-bromo-2-chlorobenzoate
CID 171016631
ethyl 4-chloro-2,3-difluorobenzoate
CID 46311295
ethyl 4-bromo-2,3-dichlorobenzoate
CID 163198210
ethyl 2,5-dibromo-3-chlorobenzoate
CID 114374037
ethyl 4-bromo-5-(bromomethyl)-2-chlorobenzoate
CID 171004080
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 7-bromo-3-(bromomethyl)-4-chloro-1-benzothiophene-2-carboxylate
CID 150691192
ethyl 5-bromo-2-(bromomethyl)-3-methylbenzoate
CID 171006567
ethyl 3-amino-4-bromo-2-chlorobenzoate
CID 171016259

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-2-(bromomethyl)-4-chlorobenzoate?
The IUPAC name of ethyl 3-bromo-2-(bromomethyl)-4-chlorobenzoate (CID 22072823) is ethyl 3-bromo-2-(bromomethyl)-4-chlorobenzoate.
What is the SMILES notation for ethyl 3-bromo-2-(bromomethyl)-4-chlorobenzoate?
The canonical SMILES for ethyl 3-bromo-2-(bromomethyl)-4-chlorobenzoate is CCOC(=O)c1ccc(Cl)c(Br)c1CBr.
What is the InChIKey of ethyl 3-bromo-2-(bromomethyl)-4-chlorobenzoate?
The InChIKey is BWDLKKYUYBMNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br2ClO2/c1-2-15-10(14)6-3-4-8(13)9(12)7(6)5-11/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 3-bromo-2-(bromomethyl)-4-chlorobenzoate?
ethyl 3-bromo-2-(bromomethyl)-4-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 3-bromo-2-(bromomethyl)-4-chlorobenzoate is sourced from PubChem (CID 22072823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).