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

C9H15N2O+ — CID 3806712

IUPAC3-hydroxy-1-methyl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile
SMILESC[N+]12CCC(CC1)C(O)(C#N)C2
InChIInChI=1S/C9H15N2O/c1-11-4-2-8(3-5-11)9(12,6-10)7-11/h8,12H,2-5,7H2,1H3/q+1
InChIKeyKNLSVSKQZVWBJW-UHFFFAOYSA-N
MW167.23 g/mol
LogP0.11
Rot. Bonds

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

3-hydroxy-1-methyl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile (PubChem CID 3806712) has the molecular formula C9H15N2O+ and a molecular weight of 167.23 g/mol. Its IUPAC name is 3-hydroxy-1-methyl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile.

Molecular Properties

Compound Name3-hydroxy-1-methyl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile
PubChem CID3806712
Molecular FormulaC9H15N2O+
Molecular Weight167.23 g/mol
Exact Mass167.12
IUPAC Name3-hydroxy-1-methyl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile
SMILESC[N+]12CCC(CC1)C(O)(C#N)C2
InChIInChI=1S/C9H15N2O/c1-11-4-2-8(3-5-11)9(12,6-10)7-11/h8,12H,2-5,7H2,1H3/q+1
InChIKeyKNLSVSKQZVWBJW-UHFFFAOYSA-N
XLogP0.11
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-methyl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile?
The IUPAC name of 3-hydroxy-1-methyl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile (CID 3806712) is 3-hydroxy-1-methyl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile.
What is the SMILES notation for 3-hydroxy-1-methyl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile?
The canonical SMILES for 3-hydroxy-1-methyl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile is C[N+]12CCC(CC1)C(O)(C#N)C2.
What is the InChIKey of 3-hydroxy-1-methyl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile?
The InChIKey is KNLSVSKQZVWBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N2O/c1-11-4-2-8(3-5-11)9(12,6-10)7-11/h8,12H,2-5,7H2,1H3/q+1.
What are the key properties of 3-hydroxy-1-methyl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile?
3-hydroxy-1-methyl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile has a molecular weight of 167.23 g/mol, XLogP of 0.11, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-methyl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile is sourced from PubChem (CID 3806712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).