cyclohexa-2,5-diene-1,4-dione;methane;phosphoric acid

C7H11O6P — CID 174774477

IUPACcyclohexa-2,5-diene-1,4-dione;methane;phosphoric acid
SMILESC.O=C1C=CC(=O)C=C1.O=P(O)(O)O
InChIInChI=1S/C6H4O2.CH4.H3O4P/c7-5-1-2-6(8)4-3-5;;1-5(2,3)4/h1-4H;1H4;(H3,1,2,3,4)
InChIKeyUKEFXRUVVYVQPL-UHFFFAOYSA-N
MW222.13 g/mol
LogP-0.04
Rot. Bonds

About cyclohexa-2,5-diene-1,4-dione;methane;phosphoric acid

cyclohexa-2,5-diene-1,4-dione;methane;phosphoric acid (PubChem CID 174774477) has the molecular formula C7H11O6P and a molecular weight of 222.13 g/mol. Its IUPAC name is cyclohexa-2,5-diene-1,4-dione;methane;phosphoric acid.

Molecular Properties

Compound Namecyclohexa-2,5-diene-1,4-dione;methane;phosphoric acid
PubChem CID174774477
Molecular FormulaC7H11O6P
Molecular Weight222.13 g/mol
Exact Mass222.03
IUPAC Namecyclohexa-2,5-diene-1,4-dione;methane;phosphoric acid
SMILESC.O=C1C=CC(=O)C=C1.O=P(O)(O)O
InChIInChI=1S/C6H4O2.CH4.H3O4P/c7-5-1-2-6(8)4-3-5;;1-5(2,3)4/h1-4H;1H4;(H3,1,2,3,4)
InChIKeyUKEFXRUVVYVQPL-UHFFFAOYSA-N
XLogP-0.04
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.13
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,5-diene-1,4-dione;methane;phosphoric acid?
The IUPAC name of cyclohexa-2,5-diene-1,4-dione;methane;phosphoric acid (CID 174774477) is cyclohexa-2,5-diene-1,4-dione;methane;phosphoric acid.
What is the SMILES notation for cyclohexa-2,5-diene-1,4-dione;methane;phosphoric acid?
The canonical SMILES for cyclohexa-2,5-diene-1,4-dione;methane;phosphoric acid is C.O=C1C=CC(=O)C=C1.O=P(O)(O)O.
What is the InChIKey of cyclohexa-2,5-diene-1,4-dione;methane;phosphoric acid?
The InChIKey is UKEFXRUVVYVQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O2.CH4.H3O4P/c7-5-1-2-6(8)4-3-5;;1-5(2,3)4/h1-4H;1H4;(H3,1,2,3,4).
What are the key properties of cyclohexa-2,5-diene-1,4-dione;methane;phosphoric acid?
cyclohexa-2,5-diene-1,4-dione;methane;phosphoric acid has a molecular weight of 222.13 g/mol, XLogP of -0.04, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,5-diene-1,4-dione;methane;phosphoric acid is sourced from PubChem (CID 174774477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).