4-hydroxy-7,8-dimethoxy-3-methylnaphthalene-1,2-dione

C13H12O5 — CID 57400772

IUPAC4-hydroxy-7,8-dimethoxy-3-methylnaphthalene-1,2-dione
SMILESCOc1ccc2c(c1OC)C(=O)C(=O)C(C)=C2O
InChIInChI=1S/C13H12O5/c1-6-10(14)7-4-5-8(17-2)13(18-3)9(7)12(16)11(6)15/h4-5,14H,1-3H3
InChIKeyWJQDJEHDPJCJSU-UHFFFAOYSA-N
MW248.23 g/mol
LogP1.76
Rot. Bonds2

About 4-hydroxy-7,8-dimethoxy-3-methylnaphthalene-1,2-dione

4-hydroxy-7,8-dimethoxy-3-methylnaphthalene-1,2-dione (PubChem CID 57400772) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is 4-hydroxy-7,8-dimethoxy-3-methylnaphthalene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-7,8-dimethoxy-3-methylnaphthalene-1,2-dione
PubChem CID57400772
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name4-hydroxy-7,8-dimethoxy-3-methylnaphthalene-1,2-dione
SMILESCOc1ccc2c(c1OC)C(=O)C(=O)C(C)=C2O
InChIInChI=1S/C13H12O5/c1-6-10(14)7-4-5-8(17-2)13(18-3)9(7)12(16)11(6)15/h4-5,14H,1-3H3
InChIKeyWJQDJEHDPJCJSU-UHFFFAOYSA-N
XLogP1.76
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7,8-dimethoxy-3-methylnaphthalene-1,2-dione?
The IUPAC name of 4-hydroxy-7,8-dimethoxy-3-methylnaphthalene-1,2-dione (CID 57400772) is 4-hydroxy-7,8-dimethoxy-3-methylnaphthalene-1,2-dione.
What is the SMILES notation for 4-hydroxy-7,8-dimethoxy-3-methylnaphthalene-1,2-dione?
The canonical SMILES for 4-hydroxy-7,8-dimethoxy-3-methylnaphthalene-1,2-dione is COc1ccc2c(c1OC)C(=O)C(=O)C(C)=C2O.
What is the InChIKey of 4-hydroxy-7,8-dimethoxy-3-methylnaphthalene-1,2-dione?
The InChIKey is WJQDJEHDPJCJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c1-6-10(14)7-4-5-8(17-2)13(18-3)9(7)12(16)11(6)15/h4-5,14H,1-3H3.
What are the key properties of 4-hydroxy-7,8-dimethoxy-3-methylnaphthalene-1,2-dione?
4-hydroxy-7,8-dimethoxy-3-methylnaphthalene-1,2-dione has a molecular weight of 248.23 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7,8-dimethoxy-3-methylnaphthalene-1,2-dione is sourced from PubChem (CID 57400772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).