2-O-(2-bromo-6-methoxycarbonylphenyl) 1-O-ethyl oxalate

C12H11BrO6 — CID 169098036

IUPAC2-O-(2-bromo-6-methoxycarbonylphenyl) 1-O-ethyl oxalate
SMILESCCOC(=O)C(=O)Oc1c(Br)cccc1C(=O)OC
InChIInChI=1S/C12H11BrO6/c1-3-18-11(15)12(16)19-9-7(10(14)17-2)5-4-6-8(9)13/h4-6H,3H2,1-2H3
InChIKeyRUWIUXPJRXJMFA-UHFFFAOYSA-N
MW331.12 g/mol
LogP1.70
Rot. Bonds3

About 2-O-(2-bromo-6-methoxycarbonylphenyl) 1-O-ethyl oxalate

2-O-(2-bromo-6-methoxycarbonylphenyl) 1-O-ethyl oxalate (PubChem CID 169098036) has the molecular formula C12H11BrO6 and a molecular weight of 331.12 g/mol. Its IUPAC name is 2-O-(2-bromo-6-methoxycarbonylphenyl) 1-O-ethyl oxalate.

Molecular Properties

Compound Name2-O-(2-bromo-6-methoxycarbonylphenyl) 1-O-ethyl oxalate
PubChem CID169098036
Molecular FormulaC12H11BrO6
Molecular Weight331.12 g/mol
Exact Mass329.97
IUPAC Name2-O-(2-bromo-6-methoxycarbonylphenyl) 1-O-ethyl oxalate
SMILESCCOC(=O)C(=O)Oc1c(Br)cccc1C(=O)OC
InChIInChI=1S/C12H11BrO6/c1-3-18-11(15)12(16)19-9-7(10(14)17-2)5-4-6-8(9)13/h4-6H,3H2,1-2H3
InChIKeyRUWIUXPJRXJMFA-UHFFFAOYSA-N
XLogP1.70
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.12
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3-ethoxy-3-oxoprop-1-en-2-yl)benzoate
CID 101193966
methyl 3-(2-ethoxy-2-oxoethyl)-2-methoxybenzoate
CID 164678824
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
ethyl 5-(2-bromo-6-methoxycarbonylphenyl)-2H-triazole-4-carboxylate
CID 169401872
methyl 2-bromo-3-(diethoxymethylideneamino)benzoate
CID 46868280
ethyl 3-amino-2-(2,6-dibromoanilino)benzoate
CID 107602732
methyl 2-cyano-3-[(2-ethoxy-2-oxoacetyl)amino]benzoate
CID 12715763
methyl 2-ethoxy-3-methoxybenzoate
CID 45094190
methyl 3-ethoxy-2-methoxybenzoate
CID 82161720
methyl 2-bromo-6-propanoylbenzoate
CID 134649729
ethyl (Z)-2-amino-3-(3-bromo-2-methoxyphenyl)prop-2-enoate
CID 144511366
methyl 2-(1-diazo-2-ethoxy-2-oxoethyl)benzoate
CID 153308839

Frequently Asked Questions

What is the IUPAC name of 2-O-(2-bromo-6-methoxycarbonylphenyl) 1-O-ethyl oxalate?
The IUPAC name of 2-O-(2-bromo-6-methoxycarbonylphenyl) 1-O-ethyl oxalate (CID 169098036) is 2-O-(2-bromo-6-methoxycarbonylphenyl) 1-O-ethyl oxalate.
What is the SMILES notation for 2-O-(2-bromo-6-methoxycarbonylphenyl) 1-O-ethyl oxalate?
The canonical SMILES for 2-O-(2-bromo-6-methoxycarbonylphenyl) 1-O-ethyl oxalate is CCOC(=O)C(=O)Oc1c(Br)cccc1C(=O)OC.
What is the InChIKey of 2-O-(2-bromo-6-methoxycarbonylphenyl) 1-O-ethyl oxalate?
The InChIKey is RUWIUXPJRXJMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO6/c1-3-18-11(15)12(16)19-9-7(10(14)17-2)5-4-6-8(9)13/h4-6H,3H2,1-2H3.
What are the key properties of 2-O-(2-bromo-6-methoxycarbonylphenyl) 1-O-ethyl oxalate?
2-O-(2-bromo-6-methoxycarbonylphenyl) 1-O-ethyl oxalate has a molecular weight of 331.12 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-bromo-6-methoxycarbonylphenyl) 1-O-ethyl oxalate is sourced from PubChem (CID 169098036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).