anthracene-9,10-dione;1-methylanthracene-9,10-dione

C29H18O4 — CID 158636797

IUPACanthracene-9,10-dione;1-methylanthracene-9,10-dione
SMILESCc1cccc2c1C(=O)c1ccccc1C2=O.O=C1c2ccccc2C(=O)c2ccccc21
InChIInChI=1S/C15H10O2.C14H8O2/c1-9-5-4-8-12-13(9)15(17)11-7-3-2-6-10(11)14(12)16;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h2-8H,1H3;1-8H
InChIKeyHZWHNYMIXJSXNG-UHFFFAOYSA-N
MW430.46 g/mol
LogP5.23
Rot. Bonds

About anthracene-9,10-dione;1-methylanthracene-9,10-dione

anthracene-9,10-dione;1-methylanthracene-9,10-dione (PubChem CID 158636797) has the molecular formula C29H18O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is anthracene-9,10-dione;1-methylanthracene-9,10-dione.

Molecular Properties

Compound Nameanthracene-9,10-dione;1-methylanthracene-9,10-dione
PubChem CID158636797
Molecular FormulaC29H18O4
Molecular Weight430.46 g/mol
Exact Mass430.12
IUPAC Nameanthracene-9,10-dione;1-methylanthracene-9,10-dione
SMILESCc1cccc2c1C(=O)c1ccccc1C2=O.O=C1c2ccccc2C(=O)c2ccccc21
InChIInChI=1S/C15H10O2.C14H8O2/c1-9-5-4-8-12-13(9)15(17)11-7-3-2-6-10(11)14(12)16;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h2-8H,1H3;1-8H
InChIKeyHZWHNYMIXJSXNG-UHFFFAOYSA-N
XLogP5.23
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.46
LogP ≤ 55.23
H-Bond Donors ≤ 50
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 anthracene-9,10-dione;1-methylanthracene-9,10-dione?
The IUPAC name of anthracene-9,10-dione;1-methylanthracene-9,10-dione (CID 158636797) is anthracene-9,10-dione;1-methylanthracene-9,10-dione.
What is the SMILES notation for anthracene-9,10-dione;1-methylanthracene-9,10-dione?
The canonical SMILES for anthracene-9,10-dione;1-methylanthracene-9,10-dione is Cc1cccc2c1C(=O)c1ccccc1C2=O.O=C1c2ccccc2C(=O)c2ccccc21.
What is the InChIKey of anthracene-9,10-dione;1-methylanthracene-9,10-dione?
The InChIKey is HZWHNYMIXJSXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O2.C14H8O2/c1-9-5-4-8-12-13(9)15(17)11-7-3-2-6-10(11)14(12)16;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h2-8H,1H3;1-8H.
What are the key properties of anthracene-9,10-dione;1-methylanthracene-9,10-dione?
anthracene-9,10-dione;1-methylanthracene-9,10-dione has a molecular weight of 430.46 g/mol, XLogP of 5.23, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene-9,10-dione;1-methylanthracene-9,10-dione is sourced from PubChem (CID 158636797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).