3-(chloromethyl)-1-azabicyclo[2.2.2]octane;hydrochloride

C8H15Cl2N — CID 19798332

IUPAC3-(chloromethyl)-1-azabicyclo[2.2.2]octane;hydrochloride
SMILESCl.ClCC1CN2CCC1CC2
InChIInChI=1S/C8H14ClN.ClH/c9-5-8-6-10-3-1-7(8)2-4-10;/h7-8H,1-6H2;1H
InChIKeyHANURQCXXWCGHT-UHFFFAOYSA-N
MW196.12 g/mol
LogP1.99
Rot. Bonds1

About 3-(chloromethyl)-1-azabicyclo[2.2.2]octane;hydrochloride

3-(chloromethyl)-1-azabicyclo[2.2.2]octane;hydrochloride (PubChem CID 19798332) has the molecular formula C8H15Cl2N and a molecular weight of 196.12 g/mol. Its IUPAC name is 3-(chloromethyl)-1-azabicyclo[2.2.2]octane;hydrochloride.

Molecular Properties

Compound Name3-(chloromethyl)-1-azabicyclo[2.2.2]octane;hydrochloride
PubChem CID19798332
Molecular FormulaC8H15Cl2N
Molecular Weight196.12 g/mol
Exact Mass195.06
IUPAC Name3-(chloromethyl)-1-azabicyclo[2.2.2]octane;hydrochloride
SMILESCl.ClCC1CN2CCC1CC2
InChIInChI=1S/C8H14ClN.ClH/c9-5-8-6-10-3-1-7(8)2-4-10;/h7-8H,1-6H2;1H
InChIKeyHANURQCXXWCGHT-UHFFFAOYSA-N
XLogP1.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.12
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1-azabicyclo[2.2.2]octane;hydrochloride?
The IUPAC name of 3-(chloromethyl)-1-azabicyclo[2.2.2]octane;hydrochloride (CID 19798332) is 3-(chloromethyl)-1-azabicyclo[2.2.2]octane;hydrochloride.
What is the SMILES notation for 3-(chloromethyl)-1-azabicyclo[2.2.2]octane;hydrochloride?
The canonical SMILES for 3-(chloromethyl)-1-azabicyclo[2.2.2]octane;hydrochloride is Cl.ClCC1CN2CCC1CC2.
What is the InChIKey of 3-(chloromethyl)-1-azabicyclo[2.2.2]octane;hydrochloride?
The InChIKey is HANURQCXXWCGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClN.ClH/c9-5-8-6-10-3-1-7(8)2-4-10;/h7-8H,1-6H2;1H.
What are the key properties of 3-(chloromethyl)-1-azabicyclo[2.2.2]octane;hydrochloride?
3-(chloromethyl)-1-azabicyclo[2.2.2]octane;hydrochloride has a molecular weight of 196.12 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-azabicyclo[2.2.2]octane;hydrochloride is sourced from PubChem (CID 19798332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).