ethyl 2-(2-bromo-3-methoxy-6-methylphenyl)-2-oxoacetate

C12H13BrO4 — CID 117484704

IUPACethyl 2-(2-bromo-3-methoxy-6-methylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(C)ccc(OC)c1Br
InChIInChI=1S/C12H13BrO4/c1-4-17-12(15)11(14)9-7(2)5-6-8(16-3)10(9)13/h5-6H,4H2,1-3H3
InChIKeyPKALHIYBTBJQQC-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.51
Rot. Bonds4

About ethyl 2-(2-bromo-3-methoxy-6-methylphenyl)-2-oxoacetate

ethyl 2-(2-bromo-3-methoxy-6-methylphenyl)-2-oxoacetate (PubChem CID 117484704) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is ethyl 2-(2-bromo-3-methoxy-6-methylphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(2-bromo-3-methoxy-6-methylphenyl)-2-oxoacetate
PubChem CID117484704
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Nameethyl 2-(2-bromo-3-methoxy-6-methylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(C)ccc(OC)c1Br
InChIInChI=1S/C12H13BrO4/c1-4-17-12(15)11(14)9-7(2)5-6-8(16-3)10(9)13/h5-6H,4H2,1-3H3
InChIKeyPKALHIYBTBJQQC-UHFFFAOYSA-N
XLogP2.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3,6-dimethoxy-2-methylphenyl)-2-oxoacetate
CID 117383449
ethyl 2-(2,6-dimethoxyphenyl)-2-oxoacetate
CID 22560922
1-(2-bromo-3-methoxy-6-methylphenyl)-2-chloroethanone
CID 171004926
ethyl 2-(2,6-dimethylphenyl)-2-oxoacetate
CID 24722257
ethyl 2-(2-bromo-3-methoxy-6-methylphenyl)acetate
CID 171001723
ethyl 2-(3-ethoxy-4-methoxyphenyl)-2-oxoacetate
CID 91657232
ethyl 2-(3-bromo-2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate
CID 117484703
ethyl 2-(6-bromo-3-ethoxy-2-fluorophenyl)-2-oxoacetate
CID 171368276
ethyl 2-[2-(fluoromethyl)-6-methoxyphenyl]-2-oxoacetate
CID 117352678
ethyl 2-(3-bromo-4-methoxy-2-methylphenyl)acetate
CID 171001780
ethyl 2-[2-bromo-6-(bromomethyl)-3-methoxyphenyl]acetate
CID 171006286
ethyl 2-(2-bromo-6-fluorophenyl)-2-oxoacetate
CID 74889471

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromo-3-methoxy-6-methylphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(2-bromo-3-methoxy-6-methylphenyl)-2-oxoacetate (CID 117484704) is ethyl 2-(2-bromo-3-methoxy-6-methylphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(2-bromo-3-methoxy-6-methylphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(2-bromo-3-methoxy-6-methylphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1c(C)ccc(OC)c1Br.
What is the InChIKey of ethyl 2-(2-bromo-3-methoxy-6-methylphenyl)-2-oxoacetate?
The InChIKey is PKALHIYBTBJQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-4-17-12(15)11(14)9-7(2)5-6-8(16-3)10(9)13/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 2-(2-bromo-3-methoxy-6-methylphenyl)-2-oxoacetate?
ethyl 2-(2-bromo-3-methoxy-6-methylphenyl)-2-oxoacetate has a molecular weight of 301.14 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromo-3-methoxy-6-methylphenyl)-2-oxoacetate is sourced from PubChem (CID 117484704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).