2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetonitrile chloride

C8H14ClN3 — CID 2828414

IUPAC2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetonitrile chloride
SMILESN#CC[N+]12CCN(CC1)CC2.[Cl-]
InChIInChI=1S/C8H14N3.ClH/c9-1-5-11-6-2-10(3-7-11)4-8-11;/h2-8H2;1H/q+1;/p-1
InChIKeyCPXCZPFICGMJGO-UHFFFAOYSA-M
MW187.67 g/mol
LogP-3.34
Rot. Bonds1

About 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetonitrile chloride

2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetonitrile chloride (PubChem CID 2828414) has the molecular formula C8H14ClN3 and a molecular weight of 187.67 g/mol. Its IUPAC name is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetonitrile chloride.

Molecular Properties

Compound Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetonitrile chloride
PubChem CID2828414
Molecular FormulaC8H14ClN3
Molecular Weight187.67 g/mol
Exact Mass187.09
IUPAC Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetonitrile chloride
SMILESN#CC[N+]12CCN(CC1)CC2.[Cl-]
InChIInChI=1S/C8H14N3.ClH/c9-1-5-11-6-2-10(3-7-11)4-8-11;/h2-8H2;1H/q+1;/p-1
InChIKeyCPXCZPFICGMJGO-UHFFFAOYSA-M
XLogP-3.34
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.67
LogP ≤ 5-3.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetonitrile chloride?
The IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetonitrile chloride (CID 2828414) is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetonitrile chloride.
What is the SMILES notation for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetonitrile chloride?
The canonical SMILES for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetonitrile chloride is N#CC[N+]12CCN(CC1)CC2.[Cl-].
What is the InChIKey of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetonitrile chloride?
The InChIKey is CPXCZPFICGMJGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H14N3.ClH/c9-1-5-11-6-2-10(3-7-11)4-8-11;/h2-8H2;1H/q+1;/p-1.
What are the key properties of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetonitrile chloride?
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetonitrile chloride has a molecular weight of 187.67 g/mol, XLogP of -3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetonitrile chloride is sourced from PubChem (CID 2828414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).