ethyl 2-(bromomethyl)-3-chloro-5-methylbenzoate

C11H12BrClO2 — CID 156791237

IUPACethyl 2-(bromomethyl)-3-chloro-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)cc(Cl)c1CBr
InChIInChI=1S/C11H12BrClO2/c1-3-15-11(14)8-4-7(2)5-10(13)9(8)6-12/h4-5H,3,6H2,1-2H3
InChIKeyYHWOOLCPCOMXJA-UHFFFAOYSA-N
MW291.57 g/mol
LogP3.72
Rot. Bonds3

About ethyl 2-(bromomethyl)-3-chloro-5-methylbenzoate

ethyl 2-(bromomethyl)-3-chloro-5-methylbenzoate (PubChem CID 156791237) has the molecular formula C11H12BrClO2 and a molecular weight of 291.57 g/mol. Its IUPAC name is ethyl 2-(bromomethyl)-3-chloro-5-methylbenzoate.

Molecular Properties

Compound Nameethyl 2-(bromomethyl)-3-chloro-5-methylbenzoate
PubChem CID156791237
Molecular FormulaC11H12BrClO2
Molecular Weight291.57 g/mol
Exact Mass289.97
IUPAC Nameethyl 2-(bromomethyl)-3-chloro-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)cc(Cl)c1CBr
InChIInChI=1S/C11H12BrClO2/c1-3-15-11(14)8-4-7(2)5-10(13)9(8)6-12/h4-5H,3,6H2,1-2H3
InChIKeyYHWOOLCPCOMXJA-UHFFFAOYSA-N
XLogP3.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.57
LogP ≤ 53.72
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 5-bromo-2-(bromomethyl)-3-methylbenzoate
CID 171006567
ethyl 2-(bromomethyl)-5-chloro-3-fluorobenzoate
CID 171012142
ethyl 3-(bromomethyl)-2,6-dichloropyridine-4-carboxylate
CID 46899908
ethyl 3-bromo-2-(bromomethyl)-4-chlorobenzoate
CID 22072823
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 2-ethyl-3,5-dimethylbenzoate
CID 152572312
ethyl 3-amino-2-chloro-5-methylbenzoate
CID 131383830
ethyl 2-(bromomethyl)-3,6-dichlorobenzoate
CID 86723724
ethyl 2,5-dibromo-3-chlorobenzoate
CID 114374037
ethyl 4-bromo-5-(bromomethyl)-2-chlorobenzoate
CID 171004080
ethyl 2-chloro-4,5-dimethylbenzoate
CID 82550536
ethyl 5-(bromomethyl)-4-chloro-6-(difluoromethyl)pyridine-2-carboxylate
CID 134662410

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(bromomethyl)-3-chloro-5-methylbenzoate?
The IUPAC name of ethyl 2-(bromomethyl)-3-chloro-5-methylbenzoate (CID 156791237) is ethyl 2-(bromomethyl)-3-chloro-5-methylbenzoate.
What is the SMILES notation for ethyl 2-(bromomethyl)-3-chloro-5-methylbenzoate?
The canonical SMILES for ethyl 2-(bromomethyl)-3-chloro-5-methylbenzoate is CCOC(=O)c1cc(C)cc(Cl)c1CBr.
What is the InChIKey of ethyl 2-(bromomethyl)-3-chloro-5-methylbenzoate?
The InChIKey is YHWOOLCPCOMXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO2/c1-3-15-11(14)8-4-7(2)5-10(13)9(8)6-12/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 2-(bromomethyl)-3-chloro-5-methylbenzoate?
ethyl 2-(bromomethyl)-3-chloro-5-methylbenzoate has a molecular weight of 291.57 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(bromomethyl)-3-chloro-5-methylbenzoate is sourced from PubChem (CID 156791237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).