4,5-dihydroxyanthracene-1,2-dione

C14H8O4 — CID 18977667

IUPAC4,5-dihydroxyanthracene-1,2-dione
SMILESO=C1C=C(O)c2cc3c(O)cccc3cc2C1=O
InChIInChI=1S/C14H8O4/c15-11-3-1-2-7-4-10-9(5-8(7)11)12(16)6-13(17)14(10)18/h1-6,15-16H
InChIKeyXXHLRESCXZSYLS-UHFFFAOYSA-N
MW240.21 g/mol
LogP2.21
Rot. Bonds

About 4,5-dihydroxyanthracene-1,2-dione

4,5-dihydroxyanthracene-1,2-dione (PubChem CID 18977667) has the molecular formula C14H8O4 and a molecular weight of 240.21 g/mol. Its IUPAC name is 4,5-dihydroxyanthracene-1,2-dione.

Molecular Properties

Compound Name4,5-dihydroxyanthracene-1,2-dione
PubChem CID18977667
Molecular FormulaC14H8O4
Molecular Weight240.21 g/mol
Exact Mass240.04
IUPAC Name4,5-dihydroxyanthracene-1,2-dione
SMILESO=C1C=C(O)c2cc3c(O)cccc3cc2C1=O
InChIInChI=1S/C14H8O4/c15-11-3-1-2-7-4-10-9(5-8(7)11)12(16)6-13(17)14(10)18/h1-6,15-16H
InChIKeyXXHLRESCXZSYLS-UHFFFAOYSA-N
XLogP2.21
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Chrysophanol
CID 10208
Emodin
CID 3220
Alizarin
CID 6293
Rhein
CID 10168
1,8-Dihydroxyanthraquinone
CID 2950
Anthralin
CID 2202
Quinizarin
CID 6688
Aloe emodin
CID 10207
3-Hydroxy-2-naphthoic acid
CID 7104
1-Hydroxyanthraquinone
CID 8512
Lucidin
CID 10163
2,6-Dihydroxyanthraquinone
CID 6776

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxyanthracene-1,2-dione?
The IUPAC name of 4,5-dihydroxyanthracene-1,2-dione (CID 18977667) is 4,5-dihydroxyanthracene-1,2-dione.
What is the SMILES notation for 4,5-dihydroxyanthracene-1,2-dione?
The canonical SMILES for 4,5-dihydroxyanthracene-1,2-dione is O=C1C=C(O)c2cc3c(O)cccc3cc2C1=O.
What is the InChIKey of 4,5-dihydroxyanthracene-1,2-dione?
The InChIKey is XXHLRESCXZSYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O4/c15-11-3-1-2-7-4-10-9(5-8(7)11)12(16)6-13(17)14(10)18/h1-6,15-16H.
What are the key properties of 4,5-dihydroxyanthracene-1,2-dione?
4,5-dihydroxyanthracene-1,2-dione has a molecular weight of 240.21 g/mol, XLogP of 2.21, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxyanthracene-1,2-dione is sourced from PubChem (CID 18977667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).