naphthalene-1,2-dione

C10H6O2 — CID 10667

IUPACnaphthalene-1,2-dione
SMILESO=C1C=Cc2ccccc2C1=O
InChIInChI=1S/C10H6O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6H
InChIKeyKETQAJRQOHHATG-UHFFFAOYSA-N
MW158.16 g/mol
LogP1.47
Rot. Bonds

About naphthalene-1,2-dione

naphthalene-1,2-dione (PubChem CID 10667) has the molecular formula C10H6O2 and a molecular weight of 158.16 g/mol. Its IUPAC name is naphthalene-1,2-dione.

Molecular Properties

Compound Namenaphthalene-1,2-dione
PubChem CID10667
Molecular FormulaC10H6O2
Molecular Weight158.16 g/mol
Exact Mass158.04
IUPAC Namenaphthalene-1,2-dione
SMILESO=C1C=Cc2ccccc2C1=O
InChIInChI=1S/C10H6O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6H
InChIKeyKETQAJRQOHHATG-UHFFFAOYSA-N
XLogP1.47
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 ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of naphthalene-1,2-dione?
The IUPAC name of naphthalene-1,2-dione (CID 10667) is naphthalene-1,2-dione.
What is the SMILES notation for naphthalene-1,2-dione?
The canonical SMILES for naphthalene-1,2-dione is O=C1C=Cc2ccccc2C1=O.
What is the InChIKey of naphthalene-1,2-dione?
The InChIKey is KETQAJRQOHHATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6H.
What are the key properties of naphthalene-1,2-dione?
naphthalene-1,2-dione has a molecular weight of 158.16 g/mol, XLogP of 1.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalene-1,2-dione is sourced from PubChem (CID 10667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).