sodium naphthalene-1,4-dione

C10H6NaO2+ — CID 18935707

IUPACsodium naphthalene-1,4-dione
SMILESO=C1C=CC(=O)c2ccccc21.[Na+]
InChIInChI=1S/C10H6O2.Na/c11-9-5-6-10(12)8-4-2-1-3-7(8)9;/h1-6H;/q;+1
InChIKeyYOXKHPDWBFJXAB-UHFFFAOYSA-N
MW181.15 g/mol
LogP-1.37
Rot. Bonds

About sodium naphthalene-1,4-dione

sodium naphthalene-1,4-dione (PubChem CID 18935707) has the molecular formula C10H6NaO2+ and a molecular weight of 181.15 g/mol. Its IUPAC name is sodium naphthalene-1,4-dione.

Molecular Properties

Compound Namesodium naphthalene-1,4-dione
PubChem CID18935707
Molecular FormulaC10H6NaO2+
Molecular Weight181.15 g/mol
Exact Mass181.03
IUPAC Namesodium naphthalene-1,4-dione
SMILESO=C1C=CC(=O)c2ccccc21.[Na+]
InChIInChI=1S/C10H6O2.Na/c11-9-5-6-10(12)8-4-2-1-3-7(8)9;/h1-6H;/q;+1
InChIKeyYOXKHPDWBFJXAB-UHFFFAOYSA-N
XLogP-1.37
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 5-1.37
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 sodium naphthalene-1,4-dione?
The IUPAC name of sodium naphthalene-1,4-dione (CID 18935707) is sodium naphthalene-1,4-dione.
What is the SMILES notation for sodium naphthalene-1,4-dione?
The canonical SMILES for sodium naphthalene-1,4-dione is O=C1C=CC(=O)c2ccccc21.[Na+].
What is the InChIKey of sodium naphthalene-1,4-dione?
The InChIKey is YOXKHPDWBFJXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6O2.Na/c11-9-5-6-10(12)8-4-2-1-3-7(8)9;/h1-6H;/q;+1.
What are the key properties of sodium naphthalene-1,4-dione?
sodium naphthalene-1,4-dione has a molecular weight of 181.15 g/mol, XLogP of -1.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium naphthalene-1,4-dione is sourced from PubChem (CID 18935707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).