2-azabicyclo[2.1.1]hexane-4-carboxylic acid;hydrochloride

C6H10ClNO2 — CID 139026825

IUPAC2-azabicyclo[2.1.1]hexane-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C12CNC(C1)C2
InChIInChI=1S/C6H9NO2.ClH/c8-5(9)6-1-4(2-6)7-3-6;/h4,7H,1-3H2,(H,8,9);1H
InChIKeyXLFTWHHKGGYGOE-UHFFFAOYSA-N
MW163.60 g/mol
LogP0.24
Rot. Bonds1

About 2-azabicyclo[2.1.1]hexane-4-carboxylic acid;hydrochloride

2-azabicyclo[2.1.1]hexane-4-carboxylic acid;hydrochloride (PubChem CID 139026825) has the molecular formula C6H10ClNO2 and a molecular weight of 163.60 g/mol. Its IUPAC name is 2-azabicyclo[2.1.1]hexane-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-azabicyclo[2.1.1]hexane-4-carboxylic acid;hydrochloride
PubChem CID139026825
Molecular FormulaC6H10ClNO2
Molecular Weight163.60 g/mol
Exact Mass163.04
IUPAC Name2-azabicyclo[2.1.1]hexane-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C12CNC(C1)C2
InChIInChI=1S/C6H9NO2.ClH/c8-5(9)6-1-4(2-6)7-3-6;/h4,7H,1-3H2,(H,8,9);1H
InChIKeyXLFTWHHKGGYGOE-UHFFFAOYSA-N
XLogP0.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.60
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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methyl 2-(2-azabicyclo[2.1.1]hexan-4-yl)acetate
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[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methanol;2,2,2-trifluoroacetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.1.1]hexane-4-carboxylic acid;hydrochloride?
The IUPAC name of 2-azabicyclo[2.1.1]hexane-4-carboxylic acid;hydrochloride (CID 139026825) is 2-azabicyclo[2.1.1]hexane-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-azabicyclo[2.1.1]hexane-4-carboxylic acid;hydrochloride?
The canonical SMILES for 2-azabicyclo[2.1.1]hexane-4-carboxylic acid;hydrochloride is Cl.O=C(O)C12CNC(C1)C2.
What is the InChIKey of 2-azabicyclo[2.1.1]hexane-4-carboxylic acid;hydrochloride?
The InChIKey is XLFTWHHKGGYGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2.ClH/c8-5(9)6-1-4(2-6)7-3-6;/h4,7H,1-3H2,(H,8,9);1H.
What are the key properties of 2-azabicyclo[2.1.1]hexane-4-carboxylic acid;hydrochloride?
2-azabicyclo[2.1.1]hexane-4-carboxylic acid;hydrochloride has a molecular weight of 163.60 g/mol, XLogP of 0.24, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.1.1]hexane-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 139026825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).