1,4-dihydroxy-2,7-dimethylanthracene-9,10-dione

C16H12O4 — CID 102313508

IUPAC1,4-dihydroxy-2,7-dimethylanthracene-9,10-dione
SMILESCc1ccc2c(c1)C(=O)c1c(O)c(C)cc(O)c1C2=O
InChIInChI=1S/C16H12O4/c1-7-3-4-9-10(5-7)16(20)13-12(15(9)19)11(17)6-8(2)14(13)18/h3-6,17-18H,1-2H3
InChIKeyAGBYZOMQFDBMRL-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.49
Rot. Bonds

About 1,4-dihydroxy-2,7-dimethylanthracene-9,10-dione

1,4-dihydroxy-2,7-dimethylanthracene-9,10-dione (PubChem CID 102313508) has the molecular formula C16H12O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 1,4-dihydroxy-2,7-dimethylanthracene-9,10-dione.

Molecular Properties

Compound Name1,4-dihydroxy-2,7-dimethylanthracene-9,10-dione
PubChem CID102313508
Molecular FormulaC16H12O4
Molecular Weight268.27 g/mol
Exact Mass268.07
IUPAC Name1,4-dihydroxy-2,7-dimethylanthracene-9,10-dione
SMILESCc1ccc2c(c1)C(=O)c1c(O)c(C)cc(O)c1C2=O
InChIInChI=1S/C16H12O4/c1-7-3-4-9-10(5-7)16(20)13-12(15(9)19)11(17)6-8(2)14(13)18/h3-6,17-18H,1-2H3
InChIKeyAGBYZOMQFDBMRL-UHFFFAOYSA-N
XLogP2.49
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,4-dihydroxy-2,7-dimethylanthracene-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

Related Compounds

8-(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,4,5-trihydroxy-2-methylanthracene-9,10-dione
CID 5458849
1,4,5-trihydroxy-2-methyl-8-(2,4,5-trihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione
CID 5491374
1,4,5-trihydroxy-2-methylanthracene-9,10-dione
CID 10151
2,3,5,8-tetrahydroxy-6-methylnaphthalene-1,4-dione
CID 135483447
1,2,4,7-tetramethylanthracene-9,10-dione
CID 23454169
3,4,5,8-tetrahydroxy-7-methylnaphthalene-1,2-dione
CID 138399541
1,4,8-trihydroxy-6-methyl-2-(1,4,8-trihydroxy-6-methyl-9,10-dioxoanthracen-2-yl)anthracene-9,10-dione
CID 25112177
3-(3,7-dimethyl-1,4-dioxonaphthalen-2-yl)-2,6-dimethylnaphthalene-1,4-dione
CID 59053380
1-amino-4-chloro-2,6-dimethylanthracene-9,10-dione
CID 70527047
1,2-dihydroxyanthracene-9,10-dione;1,2,4-trihydroxyanthracene-9,10-dione
CID 87387452
1-amino-3,7-dimethylfluoren-9-one
CID 15447110
1,8-dihydroxy-2,7-dimethylanthracene-9,10-dione
CID 102067248

Frequently Asked Questions

What is the IUPAC name of 1,4-dihydroxy-2,7-dimethylanthracene-9,10-dione?
The IUPAC name of 1,4-dihydroxy-2,7-dimethylanthracene-9,10-dione (CID 102313508) is 1,4-dihydroxy-2,7-dimethylanthracene-9,10-dione.
What is the SMILES notation for 1,4-dihydroxy-2,7-dimethylanthracene-9,10-dione?
The canonical SMILES for 1,4-dihydroxy-2,7-dimethylanthracene-9,10-dione is Cc1ccc2c(c1)C(=O)c1c(O)c(C)cc(O)c1C2=O.
What is the InChIKey of 1,4-dihydroxy-2,7-dimethylanthracene-9,10-dione?
The InChIKey is AGBYZOMQFDBMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4/c1-7-3-4-9-10(5-7)16(20)13-12(15(9)19)11(17)6-8(2)14(13)18/h3-6,17-18H,1-2H3.
What are the key properties of 1,4-dihydroxy-2,7-dimethylanthracene-9,10-dione?
1,4-dihydroxy-2,7-dimethylanthracene-9,10-dione has a molecular weight of 268.27 g/mol, XLogP of 2.49, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydroxy-2,7-dimethylanthracene-9,10-dione is sourced from PubChem (CID 102313508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).