4-methoxynaphthalene-1,2-dione

C11H8O3 — CID 594762

IUPAC4-methoxynaphthalene-1,2-dione
SMILESCOC1=CC(=O)C(=O)c2ccccc21
InChIInChI=1S/C11H8O3/c1-14-10-6-9(12)11(13)8-5-3-2-4-7(8)10/h2-6H,1H3
InChIKeyFZPFRAHWZGGZMO-UHFFFAOYSA-N
MW188.18 g/mol
LogP1.44
Rot. Bonds1

About 4-methoxynaphthalene-1,2-dione

4-methoxynaphthalene-1,2-dione (PubChem CID 594762) has the molecular formula C11H8O3 and a molecular weight of 188.18 g/mol. Its IUPAC name is 4-methoxynaphthalene-1,2-dione.

Molecular Properties

Compound Name4-methoxynaphthalene-1,2-dione
PubChem CID594762
Molecular FormulaC11H8O3
Molecular Weight188.18 g/mol
Exact Mass188.05
IUPAC Name4-methoxynaphthalene-1,2-dione
SMILESCOC1=CC(=O)C(=O)c2ccccc21
InChIInChI=1S/C11H8O3/c1-14-10-6-9(12)11(13)8-5-3-2-4-7(8)10/h2-6H,1H3
InChIKeyFZPFRAHWZGGZMO-UHFFFAOYSA-N
XLogP1.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methoxynaphthalene-1,2-dione?
The IUPAC name of 4-methoxynaphthalene-1,2-dione (CID 594762) is 4-methoxynaphthalene-1,2-dione.
What is the SMILES notation for 4-methoxynaphthalene-1,2-dione?
The canonical SMILES for 4-methoxynaphthalene-1,2-dione is COC1=CC(=O)C(=O)c2ccccc21.
What is the InChIKey of 4-methoxynaphthalene-1,2-dione?
The InChIKey is FZPFRAHWZGGZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O3/c1-14-10-6-9(12)11(13)8-5-3-2-4-7(8)10/h2-6H,1H3.
What are the key properties of 4-methoxynaphthalene-1,2-dione?
4-methoxynaphthalene-1,2-dione has a molecular weight of 188.18 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxynaphthalene-1,2-dione is sourced from PubChem (CID 594762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).