2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride

C7H13ClN2O2 — CID 162422469

IUPAC2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C12CCC(CN1)NC2
InChIInChI=1S/C7H12N2O2.ClH/c10-6(11)7-2-1-5(3-9-7)8-4-7;/h5,8-9H,1-4H2,(H,10,11);1H
InChIKeyIYKJHBHKQAVVJT-UHFFFAOYSA-N
MW192.65 g/mol
LogP-0.41
Rot. Bonds1

About 2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride

2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride (PubChem CID 162422469) has the molecular formula C7H13ClN2O2 and a molecular weight of 192.65 g/mol. Its IUPAC name is 2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride
PubChem CID162422469
Molecular FormulaC7H13ClN2O2
Molecular Weight192.65 g/mol
Exact Mass192.07
IUPAC Name2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C12CCC(CN1)NC2
InChIInChI=1S/C7H12N2O2.ClH/c10-6(11)7-2-1-5(3-9-7)8-4-7;/h5,8-9H,1-4H2,(H,10,11);1H
InChIKeyIYKJHBHKQAVVJT-UHFFFAOYSA-N
XLogP-0.41
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.65
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 152280179
CID 152280179
CID 163364338
CID 163364338
CID 169145111
CID 169145111
CID 84650373
CID 84650373
CID 84659402
CID 84659402
CID 84668054
CID 84668054
CID 105430507
CID 105430507
CID 105434382
CID 105434382
CID 105434528
CID 105434528
CID 105434529
CID 105434529
CID 105434530
CID 105434530
CID 105440991
CID 105440991

Frequently Asked Questions

What is the IUPAC name of 2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride?
The IUPAC name of 2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride (CID 162422469) is 2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride?
The canonical SMILES for 2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride is Cl.O=C(O)C12CCC(CN1)NC2.
What is the InChIKey of 2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride?
The InChIKey is IYKJHBHKQAVVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2.ClH/c10-6(11)7-2-1-5(3-9-7)8-4-7;/h5,8-9H,1-4H2,(H,10,11);1H.
What are the key properties of 2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride?
2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride has a molecular weight of 192.65 g/mol, XLogP of -0.41, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 162422469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).