disodium;benzene-1,3-diolate

C6H4Na2O2 — CID 6453936

IUPACdisodium;benzene-1,3-diolate
SMILES[Na+].[Na+].[O-]c1cccc([O-])c1
InChIInChI=1S/C6H6O2.2Na/c7-5-2-1-3-6(8)4-5;;/h1-4,7-8H;;/q;2*+1/p-2
InChIKeyCHBGPSMCICHVTB-UHFFFAOYSA-L
MW154.08 g/mol
LogP-6.16
Rot. Bonds

About disodium;benzene-1,3-diolate

disodium;benzene-1,3-diolate (PubChem CID 6453936) has the molecular formula C6H4Na2O2 and a molecular weight of 154.08 g/mol. Its IUPAC name is disodium;benzene-1,3-diolate.

Molecular Properties

Compound Namedisodium;benzene-1,3-diolate
PubChem CID6453936
Molecular FormulaC6H4Na2O2
Molecular Weight154.08 g/mol
Exact Mass154.00
IUPAC Namedisodium;benzene-1,3-diolate
SMILES[Na+].[Na+].[O-]c1cccc([O-])c1
InChIInChI=1S/C6H6O2.2Na/c7-5-2-1-3-6(8)4-5;;/h1-4,7-8H;;/q;2*+1/p-2
InChIKeyCHBGPSMCICHVTB-UHFFFAOYSA-L
XLogP-6.16
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.08
LogP ≤ 5-6.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of disodium;benzene-1,3-diolate?
The IUPAC name of disodium;benzene-1,3-diolate (CID 6453936) is disodium;benzene-1,3-diolate.
What is the SMILES notation for disodium;benzene-1,3-diolate?
The canonical SMILES for disodium;benzene-1,3-diolate is [Na+].[Na+].[O-]c1cccc([O-])c1.
What is the InChIKey of disodium;benzene-1,3-diolate?
The InChIKey is CHBGPSMCICHVTB-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H6O2.2Na/c7-5-2-1-3-6(8)4-5;;/h1-4,7-8H;;/q;2*+1/p-2.
What are the key properties of disodium;benzene-1,3-diolate?
disodium;benzene-1,3-diolate has a molecular weight of 154.08 g/mol, XLogP of -6.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;benzene-1,3-diolate is sourced from PubChem (CID 6453936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).