2-(2-hydroxyethyl)-3-methoxynaphthalene-1,4-dione

C13H12O4 — CID 10198526

IUPAC2-(2-hydroxyethyl)-3-methoxynaphthalene-1,4-dione
SMILESCOC1=C(CCO)C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H12O4/c1-17-13-10(6-7-14)11(15)8-4-2-3-5-9(8)12(13)16/h2-5,14H,6-7H2,1H3
InChIKeyHVFFTDDDEQDGLK-UHFFFAOYSA-N
MW232.23 g/mol
LogP1.35
Rot. Bonds3

About 2-(2-hydroxyethyl)-3-methoxynaphthalene-1,4-dione

2-(2-hydroxyethyl)-3-methoxynaphthalene-1,4-dione (PubChem CID 10198526) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-3-methoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-3-methoxynaphthalene-1,4-dione
PubChem CID10198526
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name2-(2-hydroxyethyl)-3-methoxynaphthalene-1,4-dione
SMILESCOC1=C(CCO)C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H12O4/c1-17-13-10(6-7-14)11(15)8-4-2-3-5-9(8)12(13)16/h2-5,14H,6-7H2,1H3
InChIKeyHVFFTDDDEQDGLK-UHFFFAOYSA-N
XLogP1.35
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 51.35
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 2-(2-hydroxyethyl)-3-methoxynaphthalene-1,4-dione?
The IUPAC name of 2-(2-hydroxyethyl)-3-methoxynaphthalene-1,4-dione (CID 10198526) is 2-(2-hydroxyethyl)-3-methoxynaphthalene-1,4-dione.
What is the SMILES notation for 2-(2-hydroxyethyl)-3-methoxynaphthalene-1,4-dione?
The canonical SMILES for 2-(2-hydroxyethyl)-3-methoxynaphthalene-1,4-dione is COC1=C(CCO)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(2-hydroxyethyl)-3-methoxynaphthalene-1,4-dione?
The InChIKey is HVFFTDDDEQDGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-17-13-10(6-7-14)11(15)8-4-2-3-5-9(8)12(13)16/h2-5,14H,6-7H2,1H3.
What are the key properties of 2-(2-hydroxyethyl)-3-methoxynaphthalene-1,4-dione?
2-(2-hydroxyethyl)-3-methoxynaphthalene-1,4-dione has a molecular weight of 232.23 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-3-methoxynaphthalene-1,4-dione is sourced from PubChem (CID 10198526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).