lithium N-ethynyl-N-methylaniline

C9H8LiN — CID 12592605

IUPAClithium N-ethynyl-N-methylaniline
SMILES[C-]#CN(C)c1ccccc1.[Li+]
InChIInChI=1S/C9H8N.Li/c1-3-10(2)9-7-5-4-6-8-9;/h4-8H,2H3;/q-1;+1
InChIKeyXNGWBZIXKWXDRC-UHFFFAOYSA-N
MW137.11 g/mol
LogP-1.33
Rot. Bonds1

About lithium N-ethynyl-N-methylaniline

lithium N-ethynyl-N-methylaniline (PubChem CID 12592605) has the molecular formula C9H8LiN and a molecular weight of 137.11 g/mol. Its IUPAC name is lithium N-ethynyl-N-methylaniline.

Molecular Properties

Compound Namelithium N-ethynyl-N-methylaniline
PubChem CID12592605
Molecular FormulaC9H8LiN
Molecular Weight137.11 g/mol
Exact Mass137.08
IUPAC Namelithium N-ethynyl-N-methylaniline
SMILES[C-]#CN(C)c1ccccc1.[Li+]
InChIInChI=1S/C9H8N.Li/c1-3-10(2)9-7-5-4-6-8-9;/h4-8H,2H3;/q-1;+1
InChIKeyXNGWBZIXKWXDRC-UHFFFAOYSA-N
XLogP-1.33
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.11
LogP ≤ 5-1.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium N-ethynyl-N-methylaniline?
The IUPAC name of lithium N-ethynyl-N-methylaniline (CID 12592605) is lithium N-ethynyl-N-methylaniline.
What is the SMILES notation for lithium N-ethynyl-N-methylaniline?
The canonical SMILES for lithium N-ethynyl-N-methylaniline is [C-]#CN(C)c1ccccc1.[Li+].
What is the InChIKey of lithium N-ethynyl-N-methylaniline?
The InChIKey is XNGWBZIXKWXDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N.Li/c1-3-10(2)9-7-5-4-6-8-9;/h4-8H,2H3;/q-1;+1.
What are the key properties of lithium N-ethynyl-N-methylaniline?
lithium N-ethynyl-N-methylaniline has a molecular weight of 137.11 g/mol, XLogP of -1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium N-ethynyl-N-methylaniline is sourced from PubChem (CID 12592605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).