sodium 3,4-dioxonaphthalen-1-olate

C10H5NaO3 — CID 23703978

IUPACsodium 3,4-dioxonaphthalen-1-olate
SMILESO=C1C=C([O-])c2ccccc2C1=O.[Na+]
InChIInChI=1S/C10H6O3.Na/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8;/h1-5,11H;/q;+1/p-1
InChIKeyGSPXLYUEYUTTAO-UHFFFAOYSA-M
MW196.14 g/mol
LogP-2.84
Rot. Bonds

About sodium 3,4-dioxonaphthalen-1-olate

sodium 3,4-dioxonaphthalen-1-olate (PubChem CID 23703978) has the molecular formula C10H5NaO3 and a molecular weight of 196.14 g/mol. Its IUPAC name is sodium 3,4-dioxonaphthalen-1-olate.

Molecular Properties

Compound Namesodium 3,4-dioxonaphthalen-1-olate
PubChem CID23703978
Molecular FormulaC10H5NaO3
Molecular Weight196.14 g/mol
Exact Mass196.01
IUPAC Namesodium 3,4-dioxonaphthalen-1-olate
SMILESO=C1C=C([O-])c2ccccc2C1=O.[Na+]
InChIInChI=1S/C10H6O3.Na/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8;/h1-5,11H;/q;+1/p-1
InChIKeyGSPXLYUEYUTTAO-UHFFFAOYSA-M
XLogP-2.84
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.14
LogP ≤ 5-2.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

CID 67824005
CID 67824005
3,4-dioxonaphthalene-1-sulfonate;rubidium(1+)
CID 139842307
sodium;fluoren-9-one;hydride
CID 174594472
CID 66807709
CID 66807709
anthracene-9,10-dione;hydrofluoride
CID 172728823
lithium;anthracene-9,10-dione;hydride
CID 174683199
phenanthrene-9,10-dione
CID 6763
anthracene-9,10-dione;platinum(2+);dichloride
CID 174702138
anthracene-9,10-dione;hydrate;hydrochloride
CID 177309925
CID 118898551
CID 118898551
CID 158261979
CID 158261979
sodium naphthalene-1,4-dione
CID 18935707

Frequently Asked Questions

What is the IUPAC name of sodium 3,4-dioxonaphthalen-1-olate?
The IUPAC name of sodium 3,4-dioxonaphthalen-1-olate (CID 23703978) is sodium 3,4-dioxonaphthalen-1-olate.
What is the SMILES notation for sodium 3,4-dioxonaphthalen-1-olate?
The canonical SMILES for sodium 3,4-dioxonaphthalen-1-olate is O=C1C=C([O-])c2ccccc2C1=O.[Na+].
What is the InChIKey of sodium 3,4-dioxonaphthalen-1-olate?
The InChIKey is GSPXLYUEYUTTAO-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H6O3.Na/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8;/h1-5,11H;/q;+1/p-1.
What are the key properties of sodium 3,4-dioxonaphthalen-1-olate?
sodium 3,4-dioxonaphthalen-1-olate has a molecular weight of 196.14 g/mol, XLogP of -2.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,4-dioxonaphthalen-1-olate is sourced from PubChem (CID 23703978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).