1,2-dihydroxyanthracene-9,10-dione;1,2,4-trihydroxyanthracene-9,10-dione

C28H16O9 — CID 87387452

IUPAC1,2-dihydroxyanthracene-9,10-dione;1,2,4-trihydroxyanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21.O=C1c2ccccc2C(=O)c2c1ccc(O)c2O
InChIInChI=1S/C14H8O5.C14H8O4/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18;15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-5,15-16,19H;1-6,15,18H
InChIKeyPZKIISKYGSMSCT-UHFFFAOYSA-N
MW496.43 g/mol
LogP3.45
Rot. Bonds

About 1,2-dihydroxyanthracene-9,10-dione;1,2,4-trihydroxyanthracene-9,10-dione

1,2-dihydroxyanthracene-9,10-dione;1,2,4-trihydroxyanthracene-9,10-dione (PubChem CID 87387452) has the molecular formula C28H16O9 and a molecular weight of 496.43 g/mol. Its IUPAC name is 1,2-dihydroxyanthracene-9,10-dione;1,2,4-trihydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name1,2-dihydroxyanthracene-9,10-dione;1,2,4-trihydroxyanthracene-9,10-dione
PubChem CID87387452
Molecular FormulaC28H16O9
Molecular Weight496.43 g/mol
Exact Mass496.08
IUPAC Name1,2-dihydroxyanthracene-9,10-dione;1,2,4-trihydroxyanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21.O=C1c2ccccc2C(=O)c2c1ccc(O)c2O
InChIInChI=1S/C14H8O5.C14H8O4/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18;15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-5,15-16,19H;1-6,15,18H
InChIKeyPZKIISKYGSMSCT-UHFFFAOYSA-N
XLogP3.45
TPSA169.43 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.43
LogP ≤ 53.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 1,2-dihydroxyanthracene-9,10-dione;1,2,4-trihydroxyanthracene-9,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroxyanthracene-9,10-dione;1,2,4-trihydroxyanthracene-9,10-dione?
The IUPAC name of 1,2-dihydroxyanthracene-9,10-dione;1,2,4-trihydroxyanthracene-9,10-dione (CID 87387452) is 1,2-dihydroxyanthracene-9,10-dione;1,2,4-trihydroxyanthracene-9,10-dione.
What is the SMILES notation for 1,2-dihydroxyanthracene-9,10-dione;1,2,4-trihydroxyanthracene-9,10-dione?
The canonical SMILES for 1,2-dihydroxyanthracene-9,10-dione;1,2,4-trihydroxyanthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21.O=C1c2ccccc2C(=O)c2c1ccc(O)c2O.
What is the InChIKey of 1,2-dihydroxyanthracene-9,10-dione;1,2,4-trihydroxyanthracene-9,10-dione?
The InChIKey is PZKIISKYGSMSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O5.C14H8O4/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18;15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-5,15-16,19H;1-6,15,18H.
What are the key properties of 1,2-dihydroxyanthracene-9,10-dione;1,2,4-trihydroxyanthracene-9,10-dione?
1,2-dihydroxyanthracene-9,10-dione;1,2,4-trihydroxyanthracene-9,10-dione has a molecular weight of 496.43 g/mol, XLogP of 3.45, 0 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxyanthracene-9,10-dione;1,2,4-trihydroxyanthracene-9,10-dione is sourced from PubChem (CID 87387452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).