cyclohexa-2,5-diene-1,4-dione;molecular hydrogen

C6H6O2 — CID 174719917

IUPACcyclohexa-2,5-diene-1,4-dione;molecular hydrogen
SMILESO=C1C=CC(=O)C=C1.[H][H]
InChIInChI=1S/C6H4O2.H2/c7-5-1-2-6(8)4-3-5;/h1-4H;1H
InChIKeyNRYFSBPYDSZRSN-UHFFFAOYSA-N
MW110.11 g/mol
LogP0.50
Rot. Bonds

About cyclohexa-2,5-diene-1,4-dione;molecular hydrogen

cyclohexa-2,5-diene-1,4-dione;molecular hydrogen (PubChem CID 174719917) has the molecular formula C6H6O2 and a molecular weight of 110.11 g/mol. Its IUPAC name is cyclohexa-2,5-diene-1,4-dione;molecular hydrogen.

Molecular Properties

Compound Namecyclohexa-2,5-diene-1,4-dione;molecular hydrogen
PubChem CID174719917
Molecular FormulaC6H6O2
Molecular Weight110.11 g/mol
Exact Mass110.04
IUPAC Namecyclohexa-2,5-diene-1,4-dione;molecular hydrogen
SMILESO=C1C=CC(=O)C=C1.[H][H]
InChIInChI=1S/C6H4O2.H2/c7-5-1-2-6(8)4-3-5;/h1-4H;1H
InChIKeyNRYFSBPYDSZRSN-UHFFFAOYSA-N
XLogP0.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.11
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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;molecular hydrogen?
The IUPAC name of cyclohexa-2,5-diene-1,4-dione;molecular hydrogen (CID 174719917) is cyclohexa-2,5-diene-1,4-dione;molecular hydrogen.
What is the SMILES notation for cyclohexa-2,5-diene-1,4-dione;molecular hydrogen?
The canonical SMILES for cyclohexa-2,5-diene-1,4-dione;molecular hydrogen is O=C1C=CC(=O)C=C1.[H][H].
What is the InChIKey of cyclohexa-2,5-diene-1,4-dione;molecular hydrogen?
The InChIKey is NRYFSBPYDSZRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O2.H2/c7-5-1-2-6(8)4-3-5;/h1-4H;1H.
What are the key properties of cyclohexa-2,5-diene-1,4-dione;molecular hydrogen?
cyclohexa-2,5-diene-1,4-dione;molecular hydrogen has a molecular weight of 110.11 g/mol, XLogP of 0.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,5-diene-1,4-dione;molecular hydrogen is sourced from PubChem (CID 174719917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).