ethyl 4-bromo-2-formyl-5-methylbenzoate

C11H11BrO3 — CID 171010216

IUPACethyl 4-bromo-2-formyl-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)c(Br)cc1C=O
InChIInChI=1S/C11H11BrO3/c1-3-15-11(14)9-4-7(2)10(12)5-8(9)6-13/h4-6H,3H2,1-2H3
InChIKeyHQZCFSLSYMDFPI-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.75
Rot. Bonds3

About ethyl 4-bromo-2-formyl-5-methylbenzoate

ethyl 4-bromo-2-formyl-5-methylbenzoate (PubChem CID 171010216) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is ethyl 4-bromo-2-formyl-5-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-bromo-2-formyl-5-methylbenzoate
PubChem CID171010216
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Nameethyl 4-bromo-2-formyl-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)c(Br)cc1C=O
InChIInChI=1S/C11H11BrO3/c1-3-15-11(14)9-4-7(2)10(12)5-8(9)6-13/h4-6H,3H2,1-2H3
InChIKeyHQZCFSLSYMDFPI-UHFFFAOYSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-fluoro-2-formyl-4-methylbenzoate
CID 164891826
ethyl 4-bromo-2-chloro-5-formylbenzoate
CID 171006696
ethyl 5-cyano-2-formyl-4-methylbenzoate
CID 134633597
1-O-ethyl 2-O-(2-methylpropyl) 4-bromo-5-methylbenzene-1,2-dicarboxylate
CID 69118928
ethyl 5-fluoro-2-formylbenzoate
CID 124705480
ethyl 2-bromo-6-formyl-4-methylbenzoate
CID 171010410
ethyl 2-cyano-4-formyl-5-methylbenzoate
CID 134632192
ethyl 5-cyano-4-ethyl-2-formylbenzoate
CID 134614249
ethyl 5-chloro-4-cyano-2-formylbenzoate
CID 134650936
ethyl 4-cyano-2-formyl-5-methoxybenzoate
CID 134643526
ethyl 5-(3-bromopropyl)-2-formylbenzoate
CID 134642883
ethyl 2-(4-bromo-5-formyl-2-methylphenyl)acetate
CID 171010282

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-2-formyl-5-methylbenzoate?
The IUPAC name of ethyl 4-bromo-2-formyl-5-methylbenzoate (CID 171010216) is ethyl 4-bromo-2-formyl-5-methylbenzoate.
What is the SMILES notation for ethyl 4-bromo-2-formyl-5-methylbenzoate?
The canonical SMILES for ethyl 4-bromo-2-formyl-5-methylbenzoate is CCOC(=O)c1cc(C)c(Br)cc1C=O.
What is the InChIKey of ethyl 4-bromo-2-formyl-5-methylbenzoate?
The InChIKey is HQZCFSLSYMDFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-3-15-11(14)9-4-7(2)10(12)5-8(9)6-13/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 4-bromo-2-formyl-5-methylbenzoate?
ethyl 4-bromo-2-formyl-5-methylbenzoate has a molecular weight of 271.11 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-2-formyl-5-methylbenzoate is sourced from PubChem (CID 171010216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).