sodium 7-oxocyclohepta-1,3,5-trien-1-olate

C7H5NaO2 — CID 23663429

IUPACsodium 7-oxocyclohepta-1,3,5-trien-1-olate
SMILESO=c1cccccc1[O-].[Na+]
InChIInChI=1S/C7H6O2.Na/c8-6-4-2-1-3-5-7(6)9;/h1-5H,(H,8,9);/q;+1/p-1
InChIKeyTVJTZDVUEBDLQP-UHFFFAOYSA-M
MW144.10 g/mol
LogP-2.88
Rot. Bonds

About sodium 7-oxocyclohepta-1,3,5-trien-1-olate

sodium 7-oxocyclohepta-1,3,5-trien-1-olate (PubChem CID 23663429) has the molecular formula C7H5NaO2 and a molecular weight of 144.10 g/mol. Its IUPAC name is sodium 7-oxocyclohepta-1,3,5-trien-1-olate.

Molecular Properties

Compound Namesodium 7-oxocyclohepta-1,3,5-trien-1-olate
PubChem CID23663429
Molecular FormulaC7H5NaO2
Molecular Weight144.10 g/mol
Exact Mass144.02
IUPAC Namesodium 7-oxocyclohepta-1,3,5-trien-1-olate
SMILESO=c1cccccc1[O-].[Na+]
InChIInChI=1S/C7H6O2.Na/c8-6-4-2-1-3-5-7(6)9;/h1-5H,(H,8,9);/q;+1/p-1
InChIKeyTVJTZDVUEBDLQP-UHFFFAOYSA-M
XLogP-2.88
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.10
LogP ≤ 5-2.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of sodium 7-oxocyclohepta-1,3,5-trien-1-olate?
The IUPAC name of sodium 7-oxocyclohepta-1,3,5-trien-1-olate (CID 23663429) is sodium 7-oxocyclohepta-1,3,5-trien-1-olate.
What is the SMILES notation for sodium 7-oxocyclohepta-1,3,5-trien-1-olate?
The canonical SMILES for sodium 7-oxocyclohepta-1,3,5-trien-1-olate is O=c1cccccc1[O-].[Na+].
What is the InChIKey of sodium 7-oxocyclohepta-1,3,5-trien-1-olate?
The InChIKey is TVJTZDVUEBDLQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6O2.Na/c8-6-4-2-1-3-5-7(6)9;/h1-5H,(H,8,9);/q;+1/p-1.
What are the key properties of sodium 7-oxocyclohepta-1,3,5-trien-1-olate?
sodium 7-oxocyclohepta-1,3,5-trien-1-olate has a molecular weight of 144.10 g/mol, XLogP of -2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 7-oxocyclohepta-1,3,5-trien-1-olate is sourced from PubChem (CID 23663429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).