8-hydroxy-1-methoxy-3-methylanthracene-9,10-dione

C16H12O4 — CID 13412789

IUPAC8-hydroxy-1-methoxy-3-methylanthracene-9,10-dione
SMILESCOc1cc(C)cc2c1C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C16H12O4/c1-8-6-10-14(12(7-8)20-2)16(19)13-9(15(10)18)4-3-5-11(13)17/h3-7,17H,1-2H3
InChIKeyKVRUANCWPQJDMF-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.48
Rot. Bonds1

About 8-hydroxy-1-methoxy-3-methylanthracene-9,10-dione

8-hydroxy-1-methoxy-3-methylanthracene-9,10-dione (PubChem CID 13412789) has the molecular formula C16H12O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 8-hydroxy-1-methoxy-3-methylanthracene-9,10-dione.

Molecular Properties

Compound Name8-hydroxy-1-methoxy-3-methylanthracene-9,10-dione
PubChem CID13412789
Molecular FormulaC16H12O4
Molecular Weight268.27 g/mol
Exact Mass268.07
IUPAC Name8-hydroxy-1-methoxy-3-methylanthracene-9,10-dione
SMILESCOc1cc(C)cc2c1C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C16H12O4/c1-8-6-10-14(12(7-8)20-2)16(19)13-9(15(10)18)4-3-5-11(13)17/h3-7,17H,1-2H3
InChIKeyKVRUANCWPQJDMF-UHFFFAOYSA-N
XLogP2.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.48
H-Bond Donors ≤ 51
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 8-hydroxy-1-methoxy-3-methylanthracene-9,10-dione?
The IUPAC name of 8-hydroxy-1-methoxy-3-methylanthracene-9,10-dione (CID 13412789) is 8-hydroxy-1-methoxy-3-methylanthracene-9,10-dione.
What is the SMILES notation for 8-hydroxy-1-methoxy-3-methylanthracene-9,10-dione?
The canonical SMILES for 8-hydroxy-1-methoxy-3-methylanthracene-9,10-dione is COc1cc(C)cc2c1C(=O)c1c(O)cccc1C2=O.
What is the InChIKey of 8-hydroxy-1-methoxy-3-methylanthracene-9,10-dione?
The InChIKey is KVRUANCWPQJDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4/c1-8-6-10-14(12(7-8)20-2)16(19)13-9(15(10)18)4-3-5-11(13)17/h3-7,17H,1-2H3.
What are the key properties of 8-hydroxy-1-methoxy-3-methylanthracene-9,10-dione?
8-hydroxy-1-methoxy-3-methylanthracene-9,10-dione has a molecular weight of 268.27 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-1-methoxy-3-methylanthracene-9,10-dione is sourced from PubChem (CID 13412789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).