5-ethoxynaphthalene-1,4-dione

C12H10O3 — CID 608777

IUPAC5-ethoxynaphthalene-1,4-dione
SMILESCCOc1cccc2c1C(=O)C=CC2=O
InChIInChI=1S/C12H10O3/c1-2-15-11-5-3-4-8-9(13)6-7-10(14)12(8)11/h3-7H,2H2,1H3
InChIKeyAFUYDNZGZMWKER-UHFFFAOYSA-N
MW202.21 g/mol
LogP2.02
Rot. Bonds2

About 5-ethoxynaphthalene-1,4-dione

5-ethoxynaphthalene-1,4-dione (PubChem CID 608777) has the molecular formula C12H10O3 and a molecular weight of 202.21 g/mol. Its IUPAC name is 5-ethoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name5-ethoxynaphthalene-1,4-dione
PubChem CID608777
Molecular FormulaC12H10O3
Molecular Weight202.21 g/mol
Exact Mass202.06
IUPAC Name5-ethoxynaphthalene-1,4-dione
SMILESCCOc1cccc2c1C(=O)C=CC2=O
InChIInChI=1S/C12H10O3/c1-2-15-11-5-3-4-8-9(13)6-7-10(14)12(8)11/h3-7H,2H2,1H3
InChIKeyAFUYDNZGZMWKER-UHFFFAOYSA-N
XLogP2.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 5-ethoxynaphthalene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-ethoxynaphthalene-1,4-dione?
The IUPAC name of 5-ethoxynaphthalene-1,4-dione (CID 608777) is 5-ethoxynaphthalene-1,4-dione.
What is the SMILES notation for 5-ethoxynaphthalene-1,4-dione?
The canonical SMILES for 5-ethoxynaphthalene-1,4-dione is CCOc1cccc2c1C(=O)C=CC2=O.
What is the InChIKey of 5-ethoxynaphthalene-1,4-dione?
The InChIKey is AFUYDNZGZMWKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O3/c1-2-15-11-5-3-4-8-9(13)6-7-10(14)12(8)11/h3-7H,2H2,1H3.
What are the key properties of 5-ethoxynaphthalene-1,4-dione?
5-ethoxynaphthalene-1,4-dione has a molecular weight of 202.21 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxynaphthalene-1,4-dione is sourced from PubChem (CID 608777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).