ethyl 2-(2-bromo-6-formyl-4-methoxyphenyl)acetate

C12H13BrO4 — CID 171010001

IUPACethyl 2-(2-bromo-6-formyl-4-methoxyphenyl)acetate
SMILESCCOC(=O)Cc1c(Br)cc(OC)cc1C=O
InChIInChI=1S/C12H13BrO4/c1-3-17-12(15)6-10-8(7-14)4-9(16-2)5-11(10)13/h4-5,7H,3,6H2,1-2H3
InChIKeyFKZVBARCPUQPDL-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.38
Rot. Bonds5

About ethyl 2-(2-bromo-6-formyl-4-methoxyphenyl)acetate

ethyl 2-(2-bromo-6-formyl-4-methoxyphenyl)acetate (PubChem CID 171010001) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is ethyl 2-(2-bromo-6-formyl-4-methoxyphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-bromo-6-formyl-4-methoxyphenyl)acetate
PubChem CID171010001
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Nameethyl 2-(2-bromo-6-formyl-4-methoxyphenyl)acetate
SMILESCCOC(=O)Cc1c(Br)cc(OC)cc1C=O
InChIInChI=1S/C12H13BrO4/c1-3-17-12(15)6-10-8(7-14)4-9(16-2)5-11(10)13/h4-5,7H,3,6H2,1-2H3
InChIKeyFKZVBARCPUQPDL-UHFFFAOYSA-N
XLogP2.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-bromo-2-formyl-5-methoxyphenyl)acetate
CID 171010052
ethyl 2-(2-bromo-6-fluoro-4-formylphenyl)acetate
CID 171010370
ethyl 2-(4-bromo-5-formyl-2-methylphenyl)acetate
CID 171010282
ethyl 2-(2,6-dibromo-4-chlorophenyl)acetate
CID 171033814
ethyl 2-(4-bromo-2-fluoro-5-formylphenyl)acetate
CID 171010181
ethyl 2-(2-bromo-4-chloro-5-formylphenyl)acetate
CID 171006656
ethyl 2-(3-bromo-2-cyano-5-methoxyphenyl)acetate
CID 134652638
ethyl 2-(2-bromo-6-chloro-3-formylphenyl)acetate
CID 171006746
ethyl 2-(2-bromo-3-cyano-6-formylphenyl)acetate
CID 146675915
ethyl 2-(4-amino-2-bromo-6-methylphenyl)acetate
CID 171020589
ethyl 2-[2-cyano-6-formyl-4-(trifluoromethoxy)phenyl]acetate
CID 134654296
ethyl 2-[2-bromo-6-(difluoromethoxy)-4-formylphenyl]acetate
CID 171009744

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromo-6-formyl-4-methoxyphenyl)acetate?
The IUPAC name of ethyl 2-(2-bromo-6-formyl-4-methoxyphenyl)acetate (CID 171010001) is ethyl 2-(2-bromo-6-formyl-4-methoxyphenyl)acetate.
What is the SMILES notation for ethyl 2-(2-bromo-6-formyl-4-methoxyphenyl)acetate?
The canonical SMILES for ethyl 2-(2-bromo-6-formyl-4-methoxyphenyl)acetate is CCOC(=O)Cc1c(Br)cc(OC)cc1C=O.
What is the InChIKey of ethyl 2-(2-bromo-6-formyl-4-methoxyphenyl)acetate?
The InChIKey is FKZVBARCPUQPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-3-17-12(15)6-10-8(7-14)4-9(16-2)5-11(10)13/h4-5,7H,3,6H2,1-2H3.
What are the key properties of ethyl 2-(2-bromo-6-formyl-4-methoxyphenyl)acetate?
ethyl 2-(2-bromo-6-formyl-4-methoxyphenyl)acetate has a molecular weight of 301.14 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromo-6-formyl-4-methoxyphenyl)acetate is sourced from PubChem (CID 171010001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).