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

C11H12Br2O2 — CID 171006567

IUPACethyl 5-bromo-2-(bromomethyl)-3-methylbenzoate
SMILESCCOC(=O)c1cc(Br)cc(C)c1CBr
InChIInChI=1S/C11H12Br2O2/c1-3-15-11(14)9-5-8(13)4-7(2)10(9)6-12/h4-5H,3,6H2,1-2H3
InChIKeyBSMSLSXABXIWAN-UHFFFAOYSA-N
MW336.02 g/mol
LogP3.83
Rot. Bonds3

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

ethyl 5-bromo-2-(bromomethyl)-3-methylbenzoate (PubChem CID 171006567) has the molecular formula C11H12Br2O2 and a molecular weight of 336.02 g/mol. Its IUPAC name is ethyl 5-bromo-2-(bromomethyl)-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 5-bromo-2-(bromomethyl)-3-methylbenzoate
PubChem CID171006567
Molecular FormulaC11H12Br2O2
Molecular Weight336.02 g/mol
Exact Mass333.92
IUPAC Nameethyl 5-bromo-2-(bromomethyl)-3-methylbenzoate
SMILESCCOC(=O)c1cc(Br)cc(C)c1CBr
InChIInChI=1S/C11H12Br2O2/c1-3-15-11(14)9-5-8(13)4-7(2)10(9)6-12/h4-5H,3,6H2,1-2H3
InChIKeyBSMSLSXABXIWAN-UHFFFAOYSA-N
XLogP3.83
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 ≤ 53.83
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 2-(bromomethyl)-3-chloro-5-methylbenzoate
CID 156791237
ethyl 2,3,5-tribromobenzoate
CID 112694304
diethyl 3,5-dibromobenzene-1,2-dicarboxylate
CID 139811983
ethyl 2-[4-bromo-2-(bromomethyl)-6-methylphenyl]acetate
CID 171006790
ethyl 2,5-dibromo-3-chlorobenzoate
CID 114374037
ethyl 2,5-dibromo-3-sulfamoylbenzoate
CID 114375929
ethyl 2-ethyl-3,5-dimethylbenzoate
CID 152572312
ethyl 2-(bromomethyl)-5-chloro-3-fluorobenzoate
CID 171012142
ethyl 3-(bromomethyl)-2,6-dichloropyridine-4-carboxylate
CID 46899908
ethyl 5-bromo-2-(3-bromopropyl)benzoate
CID 134633528
tetraethyl pentacene-2,3,9,10-tetracarboxylate
CID 102587612
ethyl 4-(bromomethyl)-2-methylbenzoate
CID 21257185

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-(bromomethyl)-3-methylbenzoate?
The IUPAC name of ethyl 5-bromo-2-(bromomethyl)-3-methylbenzoate (CID 171006567) is ethyl 5-bromo-2-(bromomethyl)-3-methylbenzoate.
What is the SMILES notation for ethyl 5-bromo-2-(bromomethyl)-3-methylbenzoate?
The canonical SMILES for ethyl 5-bromo-2-(bromomethyl)-3-methylbenzoate is CCOC(=O)c1cc(Br)cc(C)c1CBr.
What is the InChIKey of ethyl 5-bromo-2-(bromomethyl)-3-methylbenzoate?
The InChIKey is BSMSLSXABXIWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2O2/c1-3-15-11(14)9-5-8(13)4-7(2)10(9)6-12/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 5-bromo-2-(bromomethyl)-3-methylbenzoate?
ethyl 5-bromo-2-(bromomethyl)-3-methylbenzoate has a molecular weight of 336.02 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-(bromomethyl)-3-methylbenzoate is sourced from PubChem (CID 171006567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).