8-methoxybenzo[a]anthracene-7,12-dione

C19H12O3 — CID 625611

IUPAC8-methoxybenzo[a]anthracene-7,12-dione
SMILESCOc1cccc2c1C(=O)c1ccc3ccccc3c1C2=O
InChIInChI=1S/C19H12O3/c1-22-15-8-4-7-13-17(15)19(21)14-10-9-11-5-2-3-6-12(11)16(14)18(13)20/h2-10H,1H3
InChIKeyXJIHSPHVXWPAEW-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.62
Rot. Bonds1

About 8-methoxybenzo[a]anthracene-7,12-dione

8-methoxybenzo[a]anthracene-7,12-dione (PubChem CID 625611) has the molecular formula C19H12O3 and a molecular weight of 288.30 g/mol. Its IUPAC name is 8-methoxybenzo[a]anthracene-7,12-dione.

Molecular Properties

Compound Name8-methoxybenzo[a]anthracene-7,12-dione
PubChem CID625611
Molecular FormulaC19H12O3
Molecular Weight288.30 g/mol
Exact Mass288.08
IUPAC Name8-methoxybenzo[a]anthracene-7,12-dione
SMILESCOc1cccc2c1C(=O)c1ccc3ccccc3c1C2=O
InChIInChI=1S/C19H12O3/c1-22-15-8-4-7-13-17(15)19(21)14-10-9-11-5-2-3-6-12(11)16(14)18(13)20/h2-10H,1H3
InChIKeyXJIHSPHVXWPAEW-UHFFFAOYSA-N
XLogP3.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 8-methoxybenzo[a]anthracene-7,12-dione?
The IUPAC name of 8-methoxybenzo[a]anthracene-7,12-dione (CID 625611) is 8-methoxybenzo[a]anthracene-7,12-dione.
What is the SMILES notation for 8-methoxybenzo[a]anthracene-7,12-dione?
The canonical SMILES for 8-methoxybenzo[a]anthracene-7,12-dione is COc1cccc2c1C(=O)c1ccc3ccccc3c1C2=O.
What is the InChIKey of 8-methoxybenzo[a]anthracene-7,12-dione?
The InChIKey is XJIHSPHVXWPAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12O3/c1-22-15-8-4-7-13-17(15)19(21)14-10-9-11-5-2-3-6-12(11)16(14)18(13)20/h2-10H,1H3.
What are the key properties of 8-methoxybenzo[a]anthracene-7,12-dione?
8-methoxybenzo[a]anthracene-7,12-dione has a molecular weight of 288.30 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxybenzo[a]anthracene-7,12-dione is sourced from PubChem (CID 625611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).