diethyl 3,5-dibromobenzene-1,2-dicarboxylate

C12H12Br2O4 — CID 139811983

IUPACdiethyl 3,5-dibromobenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1cc(Br)cc(Br)c1C(=O)OCC
InChIInChI=1S/C12H12Br2O4/c1-3-17-11(15)8-5-7(13)6-9(14)10(8)12(16)18-4-2/h5-6H,3-4H2,1-2H3
InChIKeyPZLFDFSQKWRKCC-UHFFFAOYSA-N
MW380.03 g/mol
LogP3.57
Rot. Bonds4

About diethyl 3,5-dibromobenzene-1,2-dicarboxylate

diethyl 3,5-dibromobenzene-1,2-dicarboxylate (PubChem CID 139811983) has the molecular formula C12H12Br2O4 and a molecular weight of 380.03 g/mol. Its IUPAC name is diethyl 3,5-dibromobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,5-dibromobenzene-1,2-dicarboxylate
PubChem CID139811983
Molecular FormulaC12H12Br2O4
Molecular Weight380.03 g/mol
Exact Mass377.91
IUPAC Namediethyl 3,5-dibromobenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1cc(Br)cc(Br)c1C(=O)OCC
InChIInChI=1S/C12H12Br2O4/c1-3-17-11(15)8-5-7(13)6-9(14)10(8)12(16)18-4-2/h5-6H,3-4H2,1-2H3
InChIKeyPZLFDFSQKWRKCC-UHFFFAOYSA-N
XLogP3.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.03
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dipropyl 3,5-dibromobenzene-1,2-dicarboxylate
CID 139812006
ethyl 2,3,5-tribromobenzoate
CID 112694304
ethyl 3,5-dibromo-2-(difluoromethoxy)benzoate
CID 134632750
ethyl 2,6-dibromo-4-chlorobenzoate
CID 171033804
ethyl 2,5-dibromo-3-chlorobenzoate
CID 114374037
ethyl 2,5-dibromo-3-sulfamoylbenzoate
CID 114375929
ethyl 5-bromo-2-(bromomethyl)-3-methylbenzoate
CID 171006567
ethyl 3,5-dibromo-2-(2-methylpropanoylamino)benzoate
CID 1268774
tetraethyl pentacene-2,3,9,10-tetracarboxylate
CID 102587612
ethyl 2-bromo-4,6-dichlorobenzoate
CID 165358373
ethyl 2,5-dibromopyridine-3-carboxylate
CID 46311328
ethyl 5-bromo-2-fluorobenzoate
CID 21113016

Frequently Asked Questions

What is the IUPAC name of diethyl 3,5-dibromobenzene-1,2-dicarboxylate?
The IUPAC name of diethyl 3,5-dibromobenzene-1,2-dicarboxylate (CID 139811983) is diethyl 3,5-dibromobenzene-1,2-dicarboxylate.
What is the SMILES notation for diethyl 3,5-dibromobenzene-1,2-dicarboxylate?
The canonical SMILES for diethyl 3,5-dibromobenzene-1,2-dicarboxylate is CCOC(=O)c1cc(Br)cc(Br)c1C(=O)OCC.
What is the InChIKey of diethyl 3,5-dibromobenzene-1,2-dicarboxylate?
The InChIKey is PZLFDFSQKWRKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2O4/c1-3-17-11(15)8-5-7(13)6-9(14)10(8)12(16)18-4-2/h5-6H,3-4H2,1-2H3.
What are the key properties of diethyl 3,5-dibromobenzene-1,2-dicarboxylate?
diethyl 3,5-dibromobenzene-1,2-dicarboxylate has a molecular weight of 380.03 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,5-dibromobenzene-1,2-dicarboxylate is sourced from PubChem (CID 139811983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).