2,2-dihydroxyphenalene-1,3-dione

C13H8O4 — CID 1042814

IUPAC2,2-dihydroxyphenalene-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)C1(O)O
InChIInChI=1S/C13H8O4/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13(11,16)17/h1-6,16-17H
InChIKeyJYCIBUOSCBHKCM-UHFFFAOYSA-N
MW228.20 g/mol
LogP0.90
Rot. Bonds

About 2,2-dihydroxyphenalene-1,3-dione

2,2-dihydroxyphenalene-1,3-dione (PubChem CID 1042814) has the molecular formula C13H8O4 and a molecular weight of 228.20 g/mol. Its IUPAC name is 2,2-dihydroxyphenalene-1,3-dione.

Molecular Properties

Compound Name2,2-dihydroxyphenalene-1,3-dione
PubChem CID1042814
Molecular FormulaC13H8O4
Molecular Weight228.20 g/mol
Exact Mass228.04
IUPAC Name2,2-dihydroxyphenalene-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)C1(O)O
InChIInChI=1S/C13H8O4/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13(11,16)17/h1-6,16-17H
InChIKeyJYCIBUOSCBHKCM-UHFFFAOYSA-N
XLogP0.90
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxyphenalene-1,3-dione?
The IUPAC name of 2,2-dihydroxyphenalene-1,3-dione (CID 1042814) is 2,2-dihydroxyphenalene-1,3-dione.
What is the SMILES notation for 2,2-dihydroxyphenalene-1,3-dione?
The canonical SMILES for 2,2-dihydroxyphenalene-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)C1(O)O.
What is the InChIKey of 2,2-dihydroxyphenalene-1,3-dione?
The InChIKey is JYCIBUOSCBHKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O4/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13(11,16)17/h1-6,16-17H.
What are the key properties of 2,2-dihydroxyphenalene-1,3-dione?
2,2-dihydroxyphenalene-1,3-dione has a molecular weight of 228.20 g/mol, XLogP of 0.90, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxyphenalene-1,3-dione is sourced from PubChem (CID 1042814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).