diethyl 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate

C12H10Cl2O6 — CID 3538931

IUPACdiethyl 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate
SMILESCCOC(=O)C1=C(Cl)C(=O)C(C(=O)OCC)=C(Cl)C1=O
InChIInChI=1S/C12H10Cl2O6/c1-3-19-11(17)5-7(13)10(16)6(8(14)9(5)15)12(18)20-4-2/h3-4H2,1-2H3
InChIKeyDSMAZEQMNOMCNY-UHFFFAOYSA-N
MW321.11 g/mol
LogP1.25
Rot. Bonds4

About diethyl 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate

diethyl 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate (PubChem CID 3538931) has the molecular formula C12H10Cl2O6 and a molecular weight of 321.11 g/mol. Its IUPAC name is diethyl 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate
PubChem CID3538931
Molecular FormulaC12H10Cl2O6
Molecular Weight321.11 g/mol
Exact Mass319.99
IUPAC Namediethyl 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate
SMILESCCOC(=O)C1=C(Cl)C(=O)C(C(=O)OCC)=C(Cl)C1=O
InChIInChI=1S/C12H10Cl2O6/c1-3-19-11(17)5-7(13)10(16)6(8(14)9(5)15)12(18)20-4-2/h3-4H2,1-2H3
InChIKeyDSMAZEQMNOMCNY-UHFFFAOYSA-N
XLogP1.25
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.11
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate?
The IUPAC name of diethyl 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate (CID 3538931) is diethyl 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate.
What is the SMILES notation for diethyl 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate?
The canonical SMILES for diethyl 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate is CCOC(=O)C1=C(Cl)C(=O)C(C(=O)OCC)=C(Cl)C1=O.
What is the InChIKey of diethyl 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate?
The InChIKey is DSMAZEQMNOMCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2O6/c1-3-19-11(17)5-7(13)10(16)6(8(14)9(5)15)12(18)20-4-2/h3-4H2,1-2H3.
What are the key properties of diethyl 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate?
diethyl 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate has a molecular weight of 321.11 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate is sourced from PubChem (CID 3538931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).