ethanol;2-methylnaphthalene-1,4-dione

C13H14O3 — CID 175255751

IUPACethanol;2-methylnaphthalene-1,4-dione
SMILESCC1=CC(=O)c2ccccc2C1=O.CCO
InChIInChI=1S/C11H8O2.C2H6O/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13;1-2-3/h2-6H,1H3;3H,2H2,1H3
InChIKeyLDJJBTJMOVSKRI-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.01
Rot. Bonds

About ethanol;2-methylnaphthalene-1,4-dione

ethanol;2-methylnaphthalene-1,4-dione (PubChem CID 175255751) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is ethanol;2-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Nameethanol;2-methylnaphthalene-1,4-dione
PubChem CID175255751
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Nameethanol;2-methylnaphthalene-1,4-dione
SMILESCC1=CC(=O)c2ccccc2C1=O.CCO
InChIInChI=1S/C11H8O2.C2H6O/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13;1-2-3/h2-6H,1H3;3H,2H2,1H3
InChIKeyLDJJBTJMOVSKRI-UHFFFAOYSA-N
XLogP2.01
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.01
H-Bond Donors ≤ 51
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 ethanol;2-methylnaphthalene-1,4-dione?
The IUPAC name of ethanol;2-methylnaphthalene-1,4-dione (CID 175255751) is ethanol;2-methylnaphthalene-1,4-dione.
What is the SMILES notation for ethanol;2-methylnaphthalene-1,4-dione?
The canonical SMILES for ethanol;2-methylnaphthalene-1,4-dione is CC1=CC(=O)c2ccccc2C1=O.CCO.
What is the InChIKey of ethanol;2-methylnaphthalene-1,4-dione?
The InChIKey is LDJJBTJMOVSKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O2.C2H6O/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13;1-2-3/h2-6H,1H3;3H,2H2,1H3.
What are the key properties of ethanol;2-methylnaphthalene-1,4-dione?
ethanol;2-methylnaphthalene-1,4-dione has a molecular weight of 218.25 g/mol, XLogP of 2.01, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;2-methylnaphthalene-1,4-dione is sourced from PubChem (CID 175255751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).