2-ethyl-6-methoxynaphthalene-1,4-dione

C13H12O3 — CID 19872659

IUPAC2-ethyl-6-methoxynaphthalene-1,4-dione
SMILESCCC1=CC(=O)c2cc(OC)ccc2C1=O
InChIInChI=1S/C13H12O3/c1-3-8-6-12(14)11-7-9(16-2)4-5-10(11)13(8)15/h4-7H,3H2,1-2H3
InChIKeyQLMSIMVZKRAEIT-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.41
Rot. Bonds2

About 2-ethyl-6-methoxynaphthalene-1,4-dione

2-ethyl-6-methoxynaphthalene-1,4-dione (PubChem CID 19872659) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-ethyl-6-methoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-ethyl-6-methoxynaphthalene-1,4-dione
PubChem CID19872659
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name2-ethyl-6-methoxynaphthalene-1,4-dione
SMILESCCC1=CC(=O)c2cc(OC)ccc2C1=O
InChIInChI=1S/C13H12O3/c1-3-8-6-12(14)11-7-9(16-2)4-5-10(11)13(8)15/h4-7H,3H2,1-2H3
InChIKeyQLMSIMVZKRAEIT-UHFFFAOYSA-N
XLogP2.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.41
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 2-ethyl-6-methoxynaphthalene-1,4-dione?
The IUPAC name of 2-ethyl-6-methoxynaphthalene-1,4-dione (CID 19872659) is 2-ethyl-6-methoxynaphthalene-1,4-dione.
What is the SMILES notation for 2-ethyl-6-methoxynaphthalene-1,4-dione?
The canonical SMILES for 2-ethyl-6-methoxynaphthalene-1,4-dione is CCC1=CC(=O)c2cc(OC)ccc2C1=O.
What is the InChIKey of 2-ethyl-6-methoxynaphthalene-1,4-dione?
The InChIKey is QLMSIMVZKRAEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3/c1-3-8-6-12(14)11-7-9(16-2)4-5-10(11)13(8)15/h4-7H,3H2,1-2H3.
What are the key properties of 2-ethyl-6-methoxynaphthalene-1,4-dione?
2-ethyl-6-methoxynaphthalene-1,4-dione has a molecular weight of 216.24 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-methoxynaphthalene-1,4-dione is sourced from PubChem (CID 19872659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).