naphthalene-1,4-dione

C10H6O2 — CID 8530

IUPACnaphthalene-1,4-dione
SMILESO=C1C=CC(=O)c2ccccc21
InChIInChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H
InChIKeyFRASJONUBLZVQX-UHFFFAOYSA-N
MW158.16 g/mol
LogP1.62
Rot. Bonds

About naphthalene-1,4-dione

naphthalene-1,4-dione (PubChem CID 8530) has the molecular formula C10H6O2 and a molecular weight of 158.16 g/mol. Its IUPAC name is naphthalene-1,4-dione.

Molecular Properties

Compound Namenaphthalene-1,4-dione
PubChem CID8530
Molecular FormulaC10H6O2
Molecular Weight158.16 g/mol
Exact Mass158.04
IUPAC Namenaphthalene-1,4-dione
SMILESO=C1C=CC(=O)c2ccccc21
InChIInChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H
InChIKeyFRASJONUBLZVQX-UHFFFAOYSA-N
XLogP1.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 naphthalene-1,4-dione?
The IUPAC name of naphthalene-1,4-dione (CID 8530) is naphthalene-1,4-dione.
What is the SMILES notation for naphthalene-1,4-dione?
The canonical SMILES for naphthalene-1,4-dione is O=C1C=CC(=O)c2ccccc21.
What is the InChIKey of naphthalene-1,4-dione?
The InChIKey is FRASJONUBLZVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H.
What are the key properties of naphthalene-1,4-dione?
naphthalene-1,4-dione has a molecular weight of 158.16 g/mol, XLogP of 1.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalene-1,4-dione is sourced from PubChem (CID 8530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).