dilithium;6-methoxy-2-methyl-3-oxo-1,4-dihydroisoindol-4-id-1-olate

C10H9Li2NO3 — CID 139217731

IUPACdilithium;6-methoxy-2-methyl-3-oxo-1,4-dihydroisoindol-4-id-1-olate
SMILESCOc1c[c-]c2c(c1)C([O-])N(C)C2=O.[Li+].[Li+]
InChIInChI=1S/C10H9NO3.2Li/c1-11-9(12)7-4-3-6(14-2)5-8(7)10(11)13;;/h3,5,10H,1-2H3;;/q-2;2*+1
InChIKeyQRQQVRUBUPJEMO-UHFFFAOYSA-N
MW205.07 g/mol
LogP-6.05
Rot. Bonds1

About dilithium;6-methoxy-2-methyl-3-oxo-1,4-dihydroisoindol-4-id-1-olate

dilithium;6-methoxy-2-methyl-3-oxo-1,4-dihydroisoindol-4-id-1-olate (PubChem CID 139217731) has the molecular formula C10H9Li2NO3 and a molecular weight of 205.07 g/mol. Its IUPAC name is dilithium;6-methoxy-2-methyl-3-oxo-1,4-dihydroisoindol-4-id-1-olate.

Molecular Properties

Compound Namedilithium;6-methoxy-2-methyl-3-oxo-1,4-dihydroisoindol-4-id-1-olate
PubChem CID139217731
Molecular FormulaC10H9Li2NO3
Molecular Weight205.07 g/mol
Exact Mass205.09
IUPAC Namedilithium;6-methoxy-2-methyl-3-oxo-1,4-dihydroisoindol-4-id-1-olate
SMILESCOc1c[c-]c2c(c1)C([O-])N(C)C2=O.[Li+].[Li+]
InChIInChI=1S/C10H9NO3.2Li/c1-11-9(12)7-4-3-6(14-2)5-8(7)10(11)13;;/h3,5,10H,1-2H3;;/q-2;2*+1
InChIKeyQRQQVRUBUPJEMO-UHFFFAOYSA-N
XLogP-6.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.07
LogP ≤ 5-6.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dilithium;6-methoxy-2-methyl-3-oxo-1,4-dihydroisoindol-4-id-1-olate?
The IUPAC name of dilithium;6-methoxy-2-methyl-3-oxo-1,4-dihydroisoindol-4-id-1-olate (CID 139217731) is dilithium;6-methoxy-2-methyl-3-oxo-1,4-dihydroisoindol-4-id-1-olate.
What is the SMILES notation for dilithium;6-methoxy-2-methyl-3-oxo-1,4-dihydroisoindol-4-id-1-olate?
The canonical SMILES for dilithium;6-methoxy-2-methyl-3-oxo-1,4-dihydroisoindol-4-id-1-olate is COc1c[c-]c2c(c1)C([O-])N(C)C2=O.[Li+].[Li+].
What is the InChIKey of dilithium;6-methoxy-2-methyl-3-oxo-1,4-dihydroisoindol-4-id-1-olate?
The InChIKey is QRQQVRUBUPJEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3.2Li/c1-11-9(12)7-4-3-6(14-2)5-8(7)10(11)13;;/h3,5,10H,1-2H3;;/q-2;2*+1.
What are the key properties of dilithium;6-methoxy-2-methyl-3-oxo-1,4-dihydroisoindol-4-id-1-olate?
dilithium;6-methoxy-2-methyl-3-oxo-1,4-dihydroisoindol-4-id-1-olate has a molecular weight of 205.07 g/mol, XLogP of -6.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;6-methoxy-2-methyl-3-oxo-1,4-dihydroisoindol-4-id-1-olate is sourced from PubChem (CID 139217731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).