diethyl 4,5-dichlorobenzene-1,2-dicarboxylate

C12H12Cl2O4 — CID 10517655

IUPACdiethyl 4,5-dichlorobenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1cc(Cl)c(Cl)cc1C(=O)OCC
InChIInChI=1S/C12H12Cl2O4/c1-3-17-11(15)7-5-9(13)10(14)6-8(7)12(16)18-4-2/h5-6H,3-4H2,1-2H3
InChIKeyLYSAITVMFHMYMK-UHFFFAOYSA-N
MW291.13 g/mol
LogP3.35
Rot. Bonds4

About diethyl 4,5-dichlorobenzene-1,2-dicarboxylate

diethyl 4,5-dichlorobenzene-1,2-dicarboxylate (PubChem CID 10517655) has the molecular formula C12H12Cl2O4 and a molecular weight of 291.13 g/mol. Its IUPAC name is diethyl 4,5-dichlorobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4,5-dichlorobenzene-1,2-dicarboxylate
PubChem CID10517655
Molecular FormulaC12H12Cl2O4
Molecular Weight291.13 g/mol
Exact Mass290.01
IUPAC Namediethyl 4,5-dichlorobenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1cc(Cl)c(Cl)cc1C(=O)OCC
InChIInChI=1S/C12H12Cl2O4/c1-3-17-11(15)7-5-9(13)10(14)6-8(7)12(16)18-4-2/h5-6H,3-4H2,1-2H3
InChIKeyLYSAITVMFHMYMK-UHFFFAOYSA-N
XLogP3.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.13
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-chloro-4,5-dimethylbenzoate
CID 82550536
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
ethyl 3,5-dichloro-2-methylbenzoate
CID 82883321
ethyl 2-chloro-4,5-dihydroxybenzoate
CID 54196354
tetraethyl pentacene-2,3,9,10-tetracarboxylate
CID 102587612
ethyl 5-chloro-2,3,4-triethoxybenzoate
CID 96709826
ethyl 5-chloro-2,4-diethoxybenzoate
CID 82551541
2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-chloro-5-methylbenzene-1,2-dicarboxylate
CID 69119809
ethyl 4,5-dichloro-2-(difluoromethoxy)benzoate
CID 121228210
2-O-ethyl 1-O-(2-methylpropyl) 4-chloro-5-methylbenzene-1,2-dicarboxylate
CID 23502163
2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-chloro-5-ethylbenzene-1,2-dicarboxylate
CID 69119690
1-O-butyl 2-O-ethyl 4-bromo-5-chlorobenzene-1,2-dicarboxylate
CID 23502365

Frequently Asked Questions

What is the IUPAC name of diethyl 4,5-dichlorobenzene-1,2-dicarboxylate?
The IUPAC name of diethyl 4,5-dichlorobenzene-1,2-dicarboxylate (CID 10517655) is diethyl 4,5-dichlorobenzene-1,2-dicarboxylate.
What is the SMILES notation for diethyl 4,5-dichlorobenzene-1,2-dicarboxylate?
The canonical SMILES for diethyl 4,5-dichlorobenzene-1,2-dicarboxylate is CCOC(=O)c1cc(Cl)c(Cl)cc1C(=O)OCC.
What is the InChIKey of diethyl 4,5-dichlorobenzene-1,2-dicarboxylate?
The InChIKey is LYSAITVMFHMYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O4/c1-3-17-11(15)7-5-9(13)10(14)6-8(7)12(16)18-4-2/h5-6H,3-4H2,1-2H3.
What are the key properties of diethyl 4,5-dichlorobenzene-1,2-dicarboxylate?
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate has a molecular weight of 291.13 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4,5-dichlorobenzene-1,2-dicarboxylate is sourced from PubChem (CID 10517655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).