lithium 9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-olate

C15H18LiNO — CID 102525351

IUPAClithium 9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-olate
SMILES[Li+].[O-]C1=CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C15H19NO.Li/c17-15-9-13-7-4-8-14(10-15)16(13)11-12-5-2-1-3-6-12;/h1-3,5-6,9,13-14,17H,4,7-8,10-11H2;/q;+1/p-1
InChIKeyYMWALZONBYAEHQ-UHFFFAOYSA-M
MW235.26 g/mol
LogP-0.94
Rot. Bonds2

About lithium 9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-olate

lithium 9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-olate (PubChem CID 102525351) has the molecular formula C15H18LiNO and a molecular weight of 235.26 g/mol. Its IUPAC name is lithium 9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-olate.

Molecular Properties

Compound Namelithium 9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-olate
PubChem CID102525351
Molecular FormulaC15H18LiNO
Molecular Weight235.26 g/mol
Exact Mass235.15
IUPAC Namelithium 9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-olate
SMILES[Li+].[O-]C1=CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C15H19NO.Li/c17-15-9-13-7-4-8-14(10-15)16(13)11-12-5-2-1-3-6-12;/h1-3,5-6,9,13-14,17H,4,7-8,10-11H2;/q;+1/p-1
InChIKeyYMWALZONBYAEHQ-UHFFFAOYSA-M
XLogP-0.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 5-0.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9-benzyl-3-(2-phenylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171968666
9-benzyl-3-(oxetan-3-yl)-9-azabicyclo[3.3.1]non-2-ene
CID 171974612
9-benzyl-3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene
CID 171969820
9-benzyl-3-decyl-9-azabicyclo[3.3.1]non-2-ene
CID 171970336
(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octane
CID 67134573
[3-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenyl]methanol
CID 171971550
9-benzyl-3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171972617
9-benzyl-3-(2-fluoro-6-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971644
9-benzyl-3-(4-bromothiophen-3-yl)-9-azabicyclo[3.3.1]non-2-ene
CID 171973242
9-benzyl-3-(2,6-difluoro-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971818
4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)benzamide
CID 171971254
9-benzyl-3-(2-ethoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971041

Frequently Asked Questions

What is the IUPAC name of lithium 9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-olate?
The IUPAC name of lithium 9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-olate (CID 102525351) is lithium 9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-olate.
What is the SMILES notation for lithium 9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-olate?
The canonical SMILES for lithium 9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-olate is [Li+].[O-]C1=CC2CCCC(C1)N2Cc1ccccc1.
What is the InChIKey of lithium 9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-olate?
The InChIKey is YMWALZONBYAEHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H19NO.Li/c17-15-9-13-7-4-8-14(10-15)16(13)11-12-5-2-1-3-6-12;/h1-3,5-6,9,13-14,17H,4,7-8,10-11H2;/q;+1/p-1.
What are the key properties of lithium 9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-olate?
lithium 9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-olate has a molecular weight of 235.26 g/mol, XLogP of -0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-olate is sourced from PubChem (CID 102525351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).