lithium (3aR,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-ide

C9H16LiN — CID 16689765

IUPAClithium (3aR,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-ide
SMILESCN1[CH-][C@@H]2CCCC[C@H]2C1.[Li+]
InChIInChI=1S/C9H16N.Li/c1-10-6-8-4-2-3-5-9(8)7-10;/h6,8-9H,2-5,7H2,1H3;/q-1;+1/t8-,9-;/m0./s1
InChIKeyZDNBGFZITNTILO-OZZZDHQUSA-N
MW145.18 g/mol
LogP-1.10
Rot. Bonds

About lithium (3aR,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-ide

lithium (3aR,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-ide (PubChem CID 16689765) has the molecular formula C9H16LiN and a molecular weight of 145.18 g/mol. Its IUPAC name is lithium (3aR,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-ide.

Molecular Properties

Compound Namelithium (3aR,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-ide
PubChem CID16689765
Molecular FormulaC9H16LiN
Molecular Weight145.18 g/mol
Exact Mass145.14
IUPAC Namelithium (3aR,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-ide
SMILESCN1[CH-][C@@H]2CCCC[C@H]2C1.[Li+]
InChIInChI=1S/C9H16N.Li/c1-10-6-8-4-2-3-5-9(8)7-10;/h6,8-9H,2-5,7H2,1H3;/q-1;+1/t8-,9-;/m0./s1
InChIKeyZDNBGFZITNTILO-OZZZDHQUSA-N
XLogP-1.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.18
LogP ≤ 5-1.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze lithium (3aR,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-ide with MolForge

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Related Compounds

2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 12847769
(3aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 142336980
2-(3-methylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 14761806
3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propane-1-thiol
CID 127003744
ethane;2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 91339086
2-methyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine
CID 130417829
(1S)-3-methyl-3-azabicyclo[5.5.0]dodecane
CID 118321451
(3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 58968201
3-cyclopentyl-1,4-dimethylpyrrolidine
CID 155424989
2-methyl-2-azatricyclo[11.7.0.03,9]icosane
CID 155380713
(4aR,8aS,9aS,10aS)-10-methyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-acridine
CID 100964186
bis(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-3-ide);yttrium
CID 59928092

Frequently Asked Questions

What is the IUPAC name of lithium (3aR,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-ide?
The IUPAC name of lithium (3aR,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-ide (CID 16689765) is lithium (3aR,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-ide.
What is the SMILES notation for lithium (3aR,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-ide?
The canonical SMILES for lithium (3aR,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-ide is CN1[CH-][C@@H]2CCCC[C@H]2C1.[Li+].
What is the InChIKey of lithium (3aR,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-ide?
The InChIKey is ZDNBGFZITNTILO-OZZZDHQUSA-N. The full InChI is InChI=1S/C9H16N.Li/c1-10-6-8-4-2-3-5-9(8)7-10;/h6,8-9H,2-5,7H2,1H3;/q-1;+1/t8-,9-;/m0./s1.
What are the key properties of lithium (3aR,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-ide?
lithium (3aR,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-ide has a molecular weight of 145.18 g/mol, XLogP of -1.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (3aR,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-ide is sourced from PubChem (CID 16689765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).