ethyl 4-bromo-3-(bromomethoxy)-2-methylbenzoate

C11H12Br2O3 — CID 142786278

IUPACethyl 4-bromo-3-(bromomethoxy)-2-methylbenzoate
SMILESCCOC(=O)c1ccc(Br)c(OCBr)c1C
InChIInChI=1S/C11H12Br2O3/c1-3-15-11(14)8-4-5-9(13)10(7(8)2)16-6-12/h4-5H,3,6H2,1-2H3
InChIKeyPTIOHNFYPYPRLX-UHFFFAOYSA-N
MW352.02 g/mol
LogP3.67
Rot. Bonds4

About ethyl 4-bromo-3-(bromomethoxy)-2-methylbenzoate

ethyl 4-bromo-3-(bromomethoxy)-2-methylbenzoate (PubChem CID 142786278) has the molecular formula C11H12Br2O3 and a molecular weight of 352.02 g/mol. Its IUPAC name is ethyl 4-bromo-3-(bromomethoxy)-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-bromo-3-(bromomethoxy)-2-methylbenzoate
PubChem CID142786278
Molecular FormulaC11H12Br2O3
Molecular Weight352.02 g/mol
Exact Mass349.92
IUPAC Nameethyl 4-bromo-3-(bromomethoxy)-2-methylbenzoate
SMILESCCOC(=O)c1ccc(Br)c(OCBr)c1C
InChIInChI=1S/C11H12Br2O3/c1-3-15-11(14)8-4-5-9(13)10(7(8)2)16-6-12/h4-5H,3,6H2,1-2H3
InChIKeyPTIOHNFYPYPRLX-UHFFFAOYSA-N
XLogP3.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.02
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethane;ethyl 4-bromo-3-methoxy-2-methylbenzoate
CID 144722957
ethyl 2,4-dibromo-3-(2-methoxyethoxy)benzoate
CID 14851212
ethyl 4-bromo-2,3-dichlorobenzoate
CID 163198210
ethyl 3,4-dimethoxy-2-methylbenzoate
CID 23043983
ethyl 7-bromo-3H-benzimidazole-4-carboxylate
CID 131300267
ethyl 2-bromo-5-(bromomethyl)benzoate
CID 70701035
ethyl 3-amino-4-bromo-2-chlorobenzoate
CID 171016259
ethyl 4-bromo-2-chloro-3-(difluoromethoxy)benzoate
CID 171006653
ethyl 4-amino-2-bromo-3-methylbenzoate
CID 171020944
ethyl 2-bromo-5-ethylbenzoate
CID 91882232
ethyl 2-bromo-4-fluoro-3-methylbenzoate
CID 131143922
ethyl 2-bromo-4-methoxybenzoate
CID 46311272

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-3-(bromomethoxy)-2-methylbenzoate?
The IUPAC name of ethyl 4-bromo-3-(bromomethoxy)-2-methylbenzoate (CID 142786278) is ethyl 4-bromo-3-(bromomethoxy)-2-methylbenzoate.
What is the SMILES notation for ethyl 4-bromo-3-(bromomethoxy)-2-methylbenzoate?
The canonical SMILES for ethyl 4-bromo-3-(bromomethoxy)-2-methylbenzoate is CCOC(=O)c1ccc(Br)c(OCBr)c1C.
What is the InChIKey of ethyl 4-bromo-3-(bromomethoxy)-2-methylbenzoate?
The InChIKey is PTIOHNFYPYPRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2O3/c1-3-15-11(14)8-4-5-9(13)10(7(8)2)16-6-12/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 4-bromo-3-(bromomethoxy)-2-methylbenzoate?
ethyl 4-bromo-3-(bromomethoxy)-2-methylbenzoate has a molecular weight of 352.02 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-3-(bromomethoxy)-2-methylbenzoate is sourced from PubChem (CID 142786278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).