1,8-dihydroxy-2,7-dimethylanthracene-9,10-dione

C16H12O4 — CID 102067248

IUPAC1,8-dihydroxy-2,7-dimethylanthracene-9,10-dione
SMILESCc1ccc2c(c1O)C(=O)c1c(ccc(C)c1O)C2=O
InChIInChI=1S/C16H12O4/c1-7-3-5-9-11(13(7)17)16(20)12-10(15(9)19)6-4-8(2)14(12)18/h3-6,17-18H,1-2H3
InChIKeyXHOZKGOQIUFIIR-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.49
Rot. Bonds

About 1,8-dihydroxy-2,7-dimethylanthracene-9,10-dione

1,8-dihydroxy-2,7-dimethylanthracene-9,10-dione (PubChem CID 102067248) has the molecular formula C16H12O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 1,8-dihydroxy-2,7-dimethylanthracene-9,10-dione.

Molecular Properties

Compound Name1,8-dihydroxy-2,7-dimethylanthracene-9,10-dione
PubChem CID102067248
Molecular FormulaC16H12O4
Molecular Weight268.27 g/mol
Exact Mass268.07
IUPAC Name1,8-dihydroxy-2,7-dimethylanthracene-9,10-dione
SMILESCc1ccc2c(c1O)C(=O)c1c(ccc(C)c1O)C2=O
InChIInChI=1S/C16H12O4/c1-7-3-5-9-11(13(7)17)16(20)12-10(15(9)19)6-4-8(2)14(12)18/h3-6,17-18H,1-2H3
InChIKeyXHOZKGOQIUFIIR-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'}

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Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroxy-2,7-dimethylanthracene-9,10-dione?
The IUPAC name of 1,8-dihydroxy-2,7-dimethylanthracene-9,10-dione (CID 102067248) is 1,8-dihydroxy-2,7-dimethylanthracene-9,10-dione.
What is the SMILES notation for 1,8-dihydroxy-2,7-dimethylanthracene-9,10-dione?
The canonical SMILES for 1,8-dihydroxy-2,7-dimethylanthracene-9,10-dione is Cc1ccc2c(c1O)C(=O)c1c(ccc(C)c1O)C2=O.
What is the InChIKey of 1,8-dihydroxy-2,7-dimethylanthracene-9,10-dione?
The InChIKey is XHOZKGOQIUFIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4/c1-7-3-5-9-11(13(7)17)16(20)12-10(15(9)19)6-4-8(2)14(12)18/h3-6,17-18H,1-2H3.
What are the key properties of 1,8-dihydroxy-2,7-dimethylanthracene-9,10-dione?
1,8-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 1,8-dihydroxy-2,7-dimethylanthracene-9,10-dione is sourced from PubChem (CID 102067248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).