lithium 1,4,8-trimethoxy-2H-naphthalen-2-ide

C13H13LiO3 — CID 10822991

IUPAClithium 1,4,8-trimethoxy-2H-naphthalen-2-ide
SMILESCOc1c[c-]c(OC)c2c(OC)cccc12.[Li+]
InChIInChI=1S/C13H13O3.Li/c1-14-10-7-8-12(16-3)13-9(10)5-4-6-11(13)15-2;/h4-7H,1-3H3;/q-1;+1
InChIKeyDRARVTALKSTXAL-UHFFFAOYSA-N
MW224.18 g/mol
LogP-0.33
Rot. Bonds3

About lithium 1,4,8-trimethoxy-2H-naphthalen-2-ide

lithium 1,4,8-trimethoxy-2H-naphthalen-2-ide (PubChem CID 10822991) has the molecular formula C13H13LiO3 and a molecular weight of 224.18 g/mol. Its IUPAC name is lithium 1,4,8-trimethoxy-2H-naphthalen-2-ide.

Molecular Properties

Compound Namelithium 1,4,8-trimethoxy-2H-naphthalen-2-ide
PubChem CID10822991
Molecular FormulaC13H13LiO3
Molecular Weight224.18 g/mol
Exact Mass224.10
IUPAC Namelithium 1,4,8-trimethoxy-2H-naphthalen-2-ide
SMILESCOc1c[c-]c(OC)c2c(OC)cccc12.[Li+]
InChIInChI=1S/C13H13O3.Li/c1-14-10-7-8-12(16-3)13-9(10)5-4-6-11(13)15-2;/h4-7H,1-3H3;/q-1;+1
InChIKeyDRARVTALKSTXAL-UHFFFAOYSA-N
XLogP-0.33
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.18
LogP ≤ 5-0.33
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 lithium 1,4,8-trimethoxy-2H-naphthalen-2-ide?
The IUPAC name of lithium 1,4,8-trimethoxy-2H-naphthalen-2-ide (CID 10822991) is lithium 1,4,8-trimethoxy-2H-naphthalen-2-ide.
What is the SMILES notation for lithium 1,4,8-trimethoxy-2H-naphthalen-2-ide?
The canonical SMILES for lithium 1,4,8-trimethoxy-2H-naphthalen-2-ide is COc1c[c-]c(OC)c2c(OC)cccc12.[Li+].
What is the InChIKey of lithium 1,4,8-trimethoxy-2H-naphthalen-2-ide?
The InChIKey is DRARVTALKSTXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13O3.Li/c1-14-10-7-8-12(16-3)13-9(10)5-4-6-11(13)15-2;/h4-7H,1-3H3;/q-1;+1.
What are the key properties of lithium 1,4,8-trimethoxy-2H-naphthalen-2-ide?
lithium 1,4,8-trimethoxy-2H-naphthalen-2-ide has a molecular weight of 224.18 g/mol, XLogP of -0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1,4,8-trimethoxy-2H-naphthalen-2-ide is sourced from PubChem (CID 10822991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).