cyclohexa-2,5-diene-1,4-dione;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione

C12H4Cl4O4 — CID 69425131

IUPACcyclohexa-2,5-diene-1,4-dione;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione
SMILESO=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl.O=C1C=CC(=O)C=C1
InChIInChI=1S/C6Cl4O2.C6H4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11;7-5-1-2-6(8)4-3-5/h;1-4H
InChIKeyLGJNZLBIXCKQHN-UHFFFAOYSA-N
MW353.97 g/mol
LogP2.77
Rot. Bonds

About cyclohexa-2,5-diene-1,4-dione;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione

cyclohexa-2,5-diene-1,4-dione;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione (PubChem CID 69425131) has the molecular formula C12H4Cl4O4 and a molecular weight of 353.97 g/mol. Its IUPAC name is cyclohexa-2,5-diene-1,4-dione;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Namecyclohexa-2,5-diene-1,4-dione;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione
PubChem CID69425131
Molecular FormulaC12H4Cl4O4
Molecular Weight353.97 g/mol
Exact Mass351.89
IUPAC Namecyclohexa-2,5-diene-1,4-dione;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione
SMILESO=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl.O=C1C=CC(=O)C=C1
InChIInChI=1S/C6Cl4O2.C6H4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11;7-5-1-2-6(8)4-3-5/h;1-4H
InChIKeyLGJNZLBIXCKQHN-UHFFFAOYSA-N
XLogP2.77
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.97
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,5-diene-1,4-dione;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione?
The IUPAC name of cyclohexa-2,5-diene-1,4-dione;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione (CID 69425131) is cyclohexa-2,5-diene-1,4-dione;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for cyclohexa-2,5-diene-1,4-dione;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for cyclohexa-2,5-diene-1,4-dione;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione is O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl.O=C1C=CC(=O)C=C1.
What is the InChIKey of cyclohexa-2,5-diene-1,4-dione;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione?
The InChIKey is LGJNZLBIXCKQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6Cl4O2.C6H4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11;7-5-1-2-6(8)4-3-5/h;1-4H.
What are the key properties of cyclohexa-2,5-diene-1,4-dione;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione?
cyclohexa-2,5-diene-1,4-dione;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione has a molecular weight of 353.97 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,5-diene-1,4-dione;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 69425131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).