lithium 4-oxocyclohexa-2,5-dien-1-olate

C6H5LiO2 — CID 58300948

IUPAClithium 4-oxocyclohexa-2,5-dien-1-olate
SMILESO=C1C=CC([O-])C=C1.[Li+]
InChIInChI=1S/C6H5O2.Li/c7-5-1-2-6(8)4-3-5;/h1-5H;/q-1;+1
InChIKeyAGVKTGSTXYIUBS-UHFFFAOYSA-N
MW116.04 g/mol
LogP-3.59
Rot. Bonds

About lithium 4-oxocyclohexa-2,5-dien-1-olate

lithium 4-oxocyclohexa-2,5-dien-1-olate (PubChem CID 58300948) has the molecular formula C6H5LiO2 and a molecular weight of 116.04 g/mol. Its IUPAC name is lithium 4-oxocyclohexa-2,5-dien-1-olate.

Molecular Properties

Compound Namelithium 4-oxocyclohexa-2,5-dien-1-olate
PubChem CID58300948
Molecular FormulaC6H5LiO2
Molecular Weight116.04 g/mol
Exact Mass116.04
IUPAC Namelithium 4-oxocyclohexa-2,5-dien-1-olate
SMILESO=C1C=CC([O-])C=C1.[Li+]
InChIInChI=1S/C6H5O2.Li/c7-5-1-2-6(8)4-3-5;/h1-5H;/q-1;+1
InChIKeyAGVKTGSTXYIUBS-UHFFFAOYSA-N
XLogP-3.59
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.04
LogP ≤ 5-3.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of lithium 4-oxocyclohexa-2,5-dien-1-olate?
The IUPAC name of lithium 4-oxocyclohexa-2,5-dien-1-olate (CID 58300948) is lithium 4-oxocyclohexa-2,5-dien-1-olate.
What is the SMILES notation for lithium 4-oxocyclohexa-2,5-dien-1-olate?
The canonical SMILES for lithium 4-oxocyclohexa-2,5-dien-1-olate is O=C1C=CC([O-])C=C1.[Li+].
What is the InChIKey of lithium 4-oxocyclohexa-2,5-dien-1-olate?
The InChIKey is AGVKTGSTXYIUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5O2.Li/c7-5-1-2-6(8)4-3-5;/h1-5H;/q-1;+1.
What are the key properties of lithium 4-oxocyclohexa-2,5-dien-1-olate?
lithium 4-oxocyclohexa-2,5-dien-1-olate has a molecular weight of 116.04 g/mol, XLogP of -3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-oxocyclohexa-2,5-dien-1-olate is sourced from PubChem (CID 58300948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).