cyclohexa-2,5-diene-1,4-dione;1H-phenalen-1-ol

C19H14O3 — CID 175310515

IUPACcyclohexa-2,5-diene-1,4-dione;1H-phenalen-1-ol
SMILESO=C1C=CC(=O)C=C1.OC1C=Cc2cccc3cccc1c23
InChIInChI=1S/C13H10O.C6H4O2/c14-12-8-7-10-4-1-3-9-5-2-6-11(12)13(9)10;7-5-1-2-6(8)4-3-5/h1-8,12,14H;1-4H
InChIKeyWLJIFMJDGJIRMZ-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.15
Rot. Bonds

About cyclohexa-2,5-diene-1,4-dione;1H-phenalen-1-ol

cyclohexa-2,5-diene-1,4-dione;1H-phenalen-1-ol (PubChem CID 175310515) has the molecular formula C19H14O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is cyclohexa-2,5-diene-1,4-dione;1H-phenalen-1-ol.

Molecular Properties

Compound Namecyclohexa-2,5-diene-1,4-dione;1H-phenalen-1-ol
PubChem CID175310515
Molecular FormulaC19H14O3
Molecular Weight290.32 g/mol
Exact Mass290.09
IUPAC Namecyclohexa-2,5-diene-1,4-dione;1H-phenalen-1-ol
SMILESO=C1C=CC(=O)C=C1.OC1C=Cc2cccc3cccc1c23
InChIInChI=1S/C13H10O.C6H4O2/c14-12-8-7-10-4-1-3-9-5-2-6-11(12)13(9)10;7-5-1-2-6(8)4-3-5/h1-8,12,14H;1-4H
InChIKeyWLJIFMJDGJIRMZ-UHFFFAOYSA-N
XLogP3.15
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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;1H-phenalen-1-ol?
The IUPAC name of cyclohexa-2,5-diene-1,4-dione;1H-phenalen-1-ol (CID 175310515) is cyclohexa-2,5-diene-1,4-dione;1H-phenalen-1-ol.
What is the SMILES notation for cyclohexa-2,5-diene-1,4-dione;1H-phenalen-1-ol?
The canonical SMILES for cyclohexa-2,5-diene-1,4-dione;1H-phenalen-1-ol is O=C1C=CC(=O)C=C1.OC1C=Cc2cccc3cccc1c23.
What is the InChIKey of cyclohexa-2,5-diene-1,4-dione;1H-phenalen-1-ol?
The InChIKey is WLJIFMJDGJIRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O.C6H4O2/c14-12-8-7-10-4-1-3-9-5-2-6-11(12)13(9)10;7-5-1-2-6(8)4-3-5/h1-8,12,14H;1-4H.
What are the key properties of cyclohexa-2,5-diene-1,4-dione;1H-phenalen-1-ol?
cyclohexa-2,5-diene-1,4-dione;1H-phenalen-1-ol has a molecular weight of 290.32 g/mol, XLogP of 3.15, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,5-diene-1,4-dione;1H-phenalen-1-ol is sourced from PubChem (CID 175310515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).