lithium 1-butyl-1,2-dihydroinden-2-ide

C13H15Li — CID 86706728

IUPAClithium 1-butyl-1,2-dihydroinden-2-ide
SMILESCCCCC1[C-]=Cc2ccccc21.[Li+]
InChIInChI=1S/C13H15.Li/c1-2-3-6-11-9-10-12-7-4-5-8-13(11)12;/h4-5,7-8,10-11H,2-3,6H2,1H3;/q-1;+1
InChIKeyNQSMXRUIQUBXFA-UHFFFAOYSA-N
MW178.20 g/mol
LogP0.79
Rot. Bonds3

About lithium 1-butyl-1,2-dihydroinden-2-ide

lithium 1-butyl-1,2-dihydroinden-2-ide (PubChem CID 86706728) has the molecular formula C13H15Li and a molecular weight of 178.20 g/mol. Its IUPAC name is lithium 1-butyl-1,2-dihydroinden-2-ide.

Molecular Properties

Compound Namelithium 1-butyl-1,2-dihydroinden-2-ide
PubChem CID86706728
Molecular FormulaC13H15Li
Molecular Weight178.20 g/mol
Exact Mass178.13
IUPAC Namelithium 1-butyl-1,2-dihydroinden-2-ide
SMILESCCCCC1[C-]=Cc2ccccc21.[Li+]
InChIInChI=1S/C13H15.Li/c1-2-3-6-11-9-10-12-7-4-5-8-13(11)12;/h4-5,7-8,10-11H,2-3,6H2,1H3;/q-1;+1
InChIKeyNQSMXRUIQUBXFA-UHFFFAOYSA-N
XLogP0.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.20
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze lithium 1-butyl-1,2-dihydroinden-2-ide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-propyl-1,2-dihydroinden-2-ide;titanium(3+);dichloride
CID 174711446
dimethylsilylidenezirconium(2+);bis(1-ethyl-1,2-dihydroinden-2-ide);dichloride
CID 161008960
1-[2-(1,2-dihydroinden-2-id-1-yl)ethyl]-1,2-dihydroinden-2-ide;1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol;titanium(2+)
CID 2755404
2-butylcyclopenta-1,3-diene;1-prop-2-enyl-1,2-dihydroinden-2-ide;zirconium(4+);dichloride
CID 87088480
carbanide;cyclopenta-1,3-diene;5,6-dimethyl-1-pentyl-1,2-dihydroinden-2-ide;hafnium
CID 156638100
carbanide;cyclopenta-1,3-diene;5,6-dimethyl-1-pentyl-1,2-dihydroinden-2-ide;hafnium
CID 156678434
1-butyl-1H-indene;zirconium
CID 175289141
lithium 1-propan-2-yl-1,2-dihydroinden-2-ide
CID 140544977
carbanide;cyclopenta-1,3-diene;hafnium;1-(2-methylpropyl)-1,2-dihydroinden-2-ide
CID 163362666
hafnium;1-methyl-1,2-dihydroinden-2-ide;difluoride
CID 158792609
(3,5-dihexylphenyl)-(1,2-dihydroinden-2-id-1-yl)-dimethylsilane;titanium(4+);trichloride
CID 173384911
dibromotitanium;1-methyl-1,2-dihydroinden-2-ide
CID 174700744

Frequently Asked Questions

What is the IUPAC name of lithium 1-butyl-1,2-dihydroinden-2-ide?
The IUPAC name of lithium 1-butyl-1,2-dihydroinden-2-ide (CID 86706728) is lithium 1-butyl-1,2-dihydroinden-2-ide.
What is the SMILES notation for lithium 1-butyl-1,2-dihydroinden-2-ide?
The canonical SMILES for lithium 1-butyl-1,2-dihydroinden-2-ide is CCCCC1[C-]=Cc2ccccc21.[Li+].
What is the InChIKey of lithium 1-butyl-1,2-dihydroinden-2-ide?
The InChIKey is NQSMXRUIQUBXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15.Li/c1-2-3-6-11-9-10-12-7-4-5-8-13(11)12;/h4-5,7-8,10-11H,2-3,6H2,1H3;/q-1;+1.
What are the key properties of lithium 1-butyl-1,2-dihydroinden-2-ide?
lithium 1-butyl-1,2-dihydroinden-2-ide has a molecular weight of 178.20 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1-butyl-1,2-dihydroinden-2-ide is sourced from PubChem (CID 86706728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).