diethyl 2-bromobenzene-1,4-dicarboxylate

C12H13BrO4 — CID 11033938

IUPACdiethyl 2-bromobenzene-1,4-dicarboxylate
SMILESCCOC(=O)c1ccc(C(=O)OCC)c(Br)c1
InChIInChI=1S/C12H13BrO4/c1-3-16-11(14)8-5-6-9(10(13)7-8)12(15)17-4-2/h5-7H,3-4H2,1-2H3
InChIKeyNJVLRKTULNWMSQ-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.80
Rot. Bonds4

About diethyl 2-bromobenzene-1,4-dicarboxylate

diethyl 2-bromobenzene-1,4-dicarboxylate (PubChem CID 11033938) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is diethyl 2-bromobenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-bromobenzene-1,4-dicarboxylate
PubChem CID11033938
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Namediethyl 2-bromobenzene-1,4-dicarboxylate
SMILESCCOC(=O)c1ccc(C(=O)OCC)c(Br)c1
InChIInChI=1S/C12H13BrO4/c1-3-16-11(14)8-5-6-9(10(13)7-8)12(15)17-4-2/h5-7H,3-4H2,1-2H3
InChIKeyNJVLRKTULNWMSQ-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Dimethyl terephthalate
CID 8441
Methyl 4-methylbenzoate
CID 7455
Dibutyl terephthalate
CID 16066
Methyl 4-bromobenzoate
CID 12081
Colextran
CID 230181
Diethyl terephthalate
CID 12483
Diallyl terephthalate
CID 66102
Methyl 2-bromobenzoate
CID 11894
Methyl 3-bromobenzoate
CID 12070
Ethyl p-toluate
CID 66743
Diisobutyl terephthalate
CID 29218
Methyl 4-(bromomethyl)benzoate
CID 256687

Frequently Asked Questions

What is the IUPAC name of diethyl 2-bromobenzene-1,4-dicarboxylate?
The IUPAC name of diethyl 2-bromobenzene-1,4-dicarboxylate (CID 11033938) is diethyl 2-bromobenzene-1,4-dicarboxylate.
What is the SMILES notation for diethyl 2-bromobenzene-1,4-dicarboxylate?
The canonical SMILES for diethyl 2-bromobenzene-1,4-dicarboxylate is CCOC(=O)c1ccc(C(=O)OCC)c(Br)c1.
What is the InChIKey of diethyl 2-bromobenzene-1,4-dicarboxylate?
The InChIKey is NJVLRKTULNWMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-3-16-11(14)8-5-6-9(10(13)7-8)12(15)17-4-2/h5-7H,3-4H2,1-2H3.
What are the key properties of diethyl 2-bromobenzene-1,4-dicarboxylate?
diethyl 2-bromobenzene-1,4-dicarboxylate has a molecular weight of 301.14 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-bromobenzene-1,4-dicarboxylate is sourced from PubChem (CID 11033938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).