diethyl 4-chlorobenzene-1,2-dicarboxylate

C12H13ClO4 — CID 14910056

IUPACdiethyl 4-chlorobenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1ccc(Cl)cc1C(=O)OCC
InChIInChI=1S/C12H13ClO4/c1-3-16-11(14)9-6-5-8(13)7-10(9)12(15)17-4-2/h5-7H,3-4H2,1-2H3
InChIKeyIGOQWCINLZXOHL-UHFFFAOYSA-N
MW256.68 g/mol
LogP2.69
Rot. Bonds4

About diethyl 4-chlorobenzene-1,2-dicarboxylate

diethyl 4-chlorobenzene-1,2-dicarboxylate (PubChem CID 14910056) has the molecular formula C12H13ClO4 and a molecular weight of 256.68 g/mol. Its IUPAC name is diethyl 4-chlorobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-chlorobenzene-1,2-dicarboxylate
PubChem CID14910056
Molecular FormulaC12H13ClO4
Molecular Weight256.68 g/mol
Exact Mass256.05
IUPAC Namediethyl 4-chlorobenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1ccc(Cl)cc1C(=O)OCC
InChIInChI=1S/C12H13ClO4/c1-3-16-11(14)9-6-5-8(13)7-10(9)12(15)17-4-2/h5-7H,3-4H2,1-2H3
InChIKeyIGOQWCINLZXOHL-UHFFFAOYSA-N
XLogP2.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-(2,2-dimethylpropyl) 2-O-ethyl 4-chlorobenzene-1,2-dicarboxylate
CID 23502380
ethyl 5-chloro-2-methylsulfonylbenzoate
CID 82551225
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 5-chloro-2-(2-methylphenyl)benzoate
CID 142890235
ethyl 4-chloro-2-propan-2-yloxybenzoate
CID 164894970
methyl 5-chloro-2-(2-ethoxy-2-oxoacetyl)benzoate
CID 146010455
ethyl 5-chloro-2-fluorosulfonylbenzoate
CID 165461101
ethyl 2-(2-bromoethyl)-4-chlorobenzoate
CID 174442445
ethyl 5-chloro-2-propylsulfanylbenzoate
CID 82553574
ethyl 3,5-dichloro-2-methylbenzoate
CID 82883321
ethyl 5-chloro-2-phenoxybenzoate
CID 11652014
(2-ethoxy-2-oxoethyl) 2-amino-4-chlorobenzoate
CID 60642858

Frequently Asked Questions

What is the IUPAC name of diethyl 4-chlorobenzene-1,2-dicarboxylate?
The IUPAC name of diethyl 4-chlorobenzene-1,2-dicarboxylate (CID 14910056) is diethyl 4-chlorobenzene-1,2-dicarboxylate.
What is the SMILES notation for diethyl 4-chlorobenzene-1,2-dicarboxylate?
The canonical SMILES for diethyl 4-chlorobenzene-1,2-dicarboxylate is CCOC(=O)c1ccc(Cl)cc1C(=O)OCC.
What is the InChIKey of diethyl 4-chlorobenzene-1,2-dicarboxylate?
The InChIKey is IGOQWCINLZXOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-3-16-11(14)9-6-5-8(13)7-10(9)12(15)17-4-2/h5-7H,3-4H2,1-2H3.
What are the key properties of diethyl 4-chlorobenzene-1,2-dicarboxylate?
diethyl 4-chlorobenzene-1,2-dicarboxylate has a molecular weight of 256.68 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-chlorobenzene-1,2-dicarboxylate is sourced from PubChem (CID 14910056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).