1,2,7-trihydroxyanthracene-9,10-dione

C14H8O5 — CID 1320

IUPAC1,2,7-trihydroxyanthracene-9,10-dione
SMILESO=C1c2ccc(O)cc2C(=O)c2c1ccc(O)c2O
InChIInChI=1S/C14H8O5/c15-6-1-2-7-9(5-6)13(18)11-8(12(7)17)3-4-10(16)14(11)19/h1-5,15-16,19H
InChIKeyWNHUAWNEKMITEW-UHFFFAOYSA-N
MW256.21 g/mol
LogP1.58
Rot. Bonds

About 1,2,7-trihydroxyanthracene-9,10-dione

1,2,7-trihydroxyanthracene-9,10-dione (PubChem CID 1320) has the molecular formula C14H8O5 and a molecular weight of 256.21 g/mol. Its IUPAC name is 1,2,7-trihydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name1,2,7-trihydroxyanthracene-9,10-dione
PubChem CID1320
Molecular FormulaC14H8O5
Molecular Weight256.21 g/mol
Exact Mass256.04
IUPAC Name1,2,7-trihydroxyanthracene-9,10-dione
SMILESO=C1c2ccc(O)cc2C(=O)c2c1ccc(O)c2O
InChIInChI=1S/C14H8O5/c15-6-1-2-7-9(5-6)13(18)11-8(12(7)17)3-4-10(16)14(11)19/h1-5,15-16,19H
InChIKeyWNHUAWNEKMITEW-UHFFFAOYSA-N
XLogP1.58
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,7-trihydroxyanthracene-9,10-dione?
The IUPAC name of 1,2,7-trihydroxyanthracene-9,10-dione (CID 1320) is 1,2,7-trihydroxyanthracene-9,10-dione.
What is the SMILES notation for 1,2,7-trihydroxyanthracene-9,10-dione?
The canonical SMILES for 1,2,7-trihydroxyanthracene-9,10-dione is O=C1c2ccc(O)cc2C(=O)c2c1ccc(O)c2O.
What is the InChIKey of 1,2,7-trihydroxyanthracene-9,10-dione?
The InChIKey is WNHUAWNEKMITEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O5/c15-6-1-2-7-9(5-6)13(18)11-8(12(7)17)3-4-10(16)14(11)19/h1-5,15-16,19H.
What are the key properties of 1,2,7-trihydroxyanthracene-9,10-dione?
1,2,7-trihydroxyanthracene-9,10-dione has a molecular weight of 256.21 g/mol, XLogP of 1.58, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,7-trihydroxyanthracene-9,10-dione is sourced from PubChem (CID 1320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).