1-methyl-2-azoniabicyclo[2.1.1]hexane chloride

C6H12ClN — CID 127243721

IUPAC1-methyl-2-azoniabicyclo[2.1.1]hexane chloride
SMILESCC12CC(C[NH2+]1)C2.[Cl-]
InChIInChI=1S/C6H11N.ClH/c1-6-2-5(3-6)4-7-6;/h5,7H,2-4H2,1H3;1H
InChIKeyQFVYZBYHXGOEHA-UHFFFAOYSA-N
MW133.62 g/mol
LogP-3.26
Rot. Bonds

About 1-methyl-2-azoniabicyclo[2.1.1]hexane chloride

1-methyl-2-azoniabicyclo[2.1.1]hexane chloride (PubChem CID 127243721) has the molecular formula C6H12ClN and a molecular weight of 133.62 g/mol. Its IUPAC name is 1-methyl-2-azoniabicyclo[2.1.1]hexane chloride.

Molecular Properties

Compound Name1-methyl-2-azoniabicyclo[2.1.1]hexane chloride
PubChem CID127243721
Molecular FormulaC6H12ClN
Molecular Weight133.62 g/mol
Exact Mass133.07
IUPAC Name1-methyl-2-azoniabicyclo[2.1.1]hexane chloride
SMILESCC12CC(C[NH2+]1)C2.[Cl-]
InChIInChI=1S/C6H11N.ClH/c1-6-2-5(3-6)4-7-6;/h5,7H,2-4H2,1H3;1H
InChIKeyQFVYZBYHXGOEHA-UHFFFAOYSA-N
XLogP-3.26
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.62
LogP ≤ 5-3.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-azoniabicyclo[2.1.1]hexane chloride?
The IUPAC name of 1-methyl-2-azoniabicyclo[2.1.1]hexane chloride (CID 127243721) is 1-methyl-2-azoniabicyclo[2.1.1]hexane chloride.
What is the SMILES notation for 1-methyl-2-azoniabicyclo[2.1.1]hexane chloride?
The canonical SMILES for 1-methyl-2-azoniabicyclo[2.1.1]hexane chloride is CC12CC(C[NH2+]1)C2.[Cl-].
What is the InChIKey of 1-methyl-2-azoniabicyclo[2.1.1]hexane chloride?
The InChIKey is QFVYZBYHXGOEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N.ClH/c1-6-2-5(3-6)4-7-6;/h5,7H,2-4H2,1H3;1H.
What are the key properties of 1-methyl-2-azoniabicyclo[2.1.1]hexane chloride?
1-methyl-2-azoniabicyclo[2.1.1]hexane chloride has a molecular weight of 133.62 g/mol, XLogP of -3.26, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-azoniabicyclo[2.1.1]hexane chloride is sourced from PubChem (CID 127243721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).