1-methyl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile

C9H15N2+ — CID 123954443

IUPAC1-methyl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile
SMILESC[N+]12CCC(CC1)C(C#N)C2
InChIInChI=1S/C9H15N2/c1-11-4-2-8(3-5-11)9(6-10)7-11/h8-9H,2-5,7H2,1H3/q+1
InChIKeyQYIIYMPDKTUAJQ-UHFFFAOYSA-N
MW151.23 g/mol
LogP1.00
Rot. Bonds

About 1-methyl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile

1-methyl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile (PubChem CID 123954443) has the molecular formula C9H15N2+ and a molecular weight of 151.23 g/mol. Its IUPAC name is 1-methyl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile.

Molecular Properties

Compound Name1-methyl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile
PubChem CID123954443
Molecular FormulaC9H15N2+
Molecular Weight151.23 g/mol
Exact Mass151.12
IUPAC Name1-methyl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile
SMILESC[N+]12CCC(CC1)C(C#N)C2
InChIInChI=1S/C9H15N2/c1-11-4-2-8(3-5-11)9(6-10)7-11/h8-9H,2-5,7H2,1H3/q+1
InChIKeyQYIIYMPDKTUAJQ-UHFFFAOYSA-N
XLogP1.00
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.23
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-carbonitrile
CID 3454607
(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-carbonitrile iodide
CID 52994093
3-hydroxy-1-methyl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile
CID 3806712
N-methoxy-N,1-dimethyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 123550744
2-methylcyclobutane-1-carbonitrile
CID 105426925
trans-(1R,2R)-cyclohexane-1,2-dicarbonitrile
CID 12656927
cyclopentane-1,2-dicarbonitrile
CID 19807606
cis-(1S,2S)-2-methylcyclopropane-1-carbonitrile
CID 58392287
cyclohexane-1,2,3,4-tetracarbonitrile
CID 87163155
2-[methyl-(2-methylcyclohexyl)amino]cyclohexane-1-carbonitrile
CID 55004832
sodium;hydride;1-methyl-1-azoniabicyclo[2.2.2]octane
CID 173414376
(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonitrile
CID 6994024

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile?
The IUPAC name of 1-methyl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile (CID 123954443) is 1-methyl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile.
What is the SMILES notation for 1-methyl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile?
The canonical SMILES for 1-methyl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile is C[N+]12CCC(CC1)C(C#N)C2.
What is the InChIKey of 1-methyl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile?
The InChIKey is QYIIYMPDKTUAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N2/c1-11-4-2-8(3-5-11)9(6-10)7-11/h8-9H,2-5,7H2,1H3/q+1.
What are the key properties of 1-methyl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile?
1-methyl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile has a molecular weight of 151.23 g/mol, XLogP of 1.00, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile is sourced from PubChem (CID 123954443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).