1,2,3-trimethoxyanthracene-9,10-dione

C17H14O5 — CID 12697029

IUPAC1,2,3-trimethoxyanthracene-9,10-dione
SMILESCOc1cc2c(c(OC)c1OC)C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H14O5/c1-20-12-8-11-13(17(22-3)16(12)21-2)15(19)10-7-5-4-6-9(10)14(11)18/h4-8H,1-3H3
InChIKeySODIHNOHBGHBIQ-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.49
Rot. Bonds3

About 1,2,3-trimethoxyanthracene-9,10-dione

1,2,3-trimethoxyanthracene-9,10-dione (PubChem CID 12697029) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is 1,2,3-trimethoxyanthracene-9,10-dione.

Molecular Properties

Compound Name1,2,3-trimethoxyanthracene-9,10-dione
PubChem CID12697029
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Name1,2,3-trimethoxyanthracene-9,10-dione
SMILESCOc1cc2c(c(OC)c1OC)C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H14O5/c1-20-12-8-11-13(17(22-3)16(12)21-2)15(19)10-7-5-4-6-9(10)14(11)18/h4-8H,1-3H3
InChIKeySODIHNOHBGHBIQ-UHFFFAOYSA-N
XLogP2.49
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1,2,3-trimethoxyanthracene-9,10-dione?
The IUPAC name of 1,2,3-trimethoxyanthracene-9,10-dione (CID 12697029) is 1,2,3-trimethoxyanthracene-9,10-dione.
What is the SMILES notation for 1,2,3-trimethoxyanthracene-9,10-dione?
The canonical SMILES for 1,2,3-trimethoxyanthracene-9,10-dione is COc1cc2c(c(OC)c1OC)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1,2,3-trimethoxyanthracene-9,10-dione?
The InChIKey is SODIHNOHBGHBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5/c1-20-12-8-11-13(17(22-3)16(12)21-2)15(19)10-7-5-4-6-9(10)14(11)18/h4-8H,1-3H3.
What are the key properties of 1,2,3-trimethoxyanthracene-9,10-dione?
1,2,3-trimethoxyanthracene-9,10-dione has a molecular weight of 298.29 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethoxyanthracene-9,10-dione is sourced from PubChem (CID 12697029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).