1-prop-1-ynyl-2-azabicyclo[2.1.1]hexane

C8H11N — CID 163223636

IUPAC1-prop-1-ynyl-2-azabicyclo[2.1.1]hexane
SMILESCC#CC12CC(CN1)C2
InChIInChI=1S/C8H11N/c1-2-3-8-4-7(5-8)6-9-8/h7,9H,4-6H2,1H3
InChIKeyRWYOOGMWHKLGGA-UHFFFAOYSA-N
MW121.18 g/mol
LogP0.76
Rot. Bonds

About 1-prop-1-ynyl-2-azabicyclo[2.1.1]hexane

1-prop-1-ynyl-2-azabicyclo[2.1.1]hexane (PubChem CID 163223636) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is 1-prop-1-ynyl-2-azabicyclo[2.1.1]hexane.

Molecular Properties

Compound Name1-prop-1-ynyl-2-azabicyclo[2.1.1]hexane
PubChem CID163223636
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name1-prop-1-ynyl-2-azabicyclo[2.1.1]hexane
SMILESCC#CC12CC(CN1)C2
InChIInChI=1S/C8H11N/c1-2-3-8-4-7(5-8)6-9-8/h7,9H,4-6H2,1H3
InChIKeyRWYOOGMWHKLGGA-UHFFFAOYSA-N
XLogP0.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-2-azabicyclo[2.1.1]hexane
CID 11788264
1-Methyl-2-azabicyclo(2.1.1)hexane hydrochloride
CID 55300816
1-Ethynyl-2-azabicyclo(2.1.1)hexane hydrochloride
CID 132312856
1-Ethynyl-2-azoniabicyclo[2.1.1]hexane chloride
CID 168329378
1-Ethynyl-2-azabicyclo[2.1.1]hexane
CID 132312857
1-Ethyl-2-azabicyclo[2.1.1]hexane
CID 117272742
1-Propan-2-yl-2-azabicyclo[2.1.1]hexane
CID 117272743
1-(2-azabicyclo[2.1.1]hexan-1-yl)-N-methylmethanamine
CID 138702131
1,3-Dimethyl-2-azabicyclo[2.1.1]hexane
CID 149494473
Ethane;1-methyl-2-azabicyclo[2.1.1]hexane
CID 178126989
1-Methyl-2-azoniabicyclo[2.1.1]hexane chloride
CID 127243721

Frequently Asked Questions

What is the IUPAC name of 1-prop-1-ynyl-2-azabicyclo[2.1.1]hexane?
The IUPAC name of 1-prop-1-ynyl-2-azabicyclo[2.1.1]hexane (CID 163223636) is 1-prop-1-ynyl-2-azabicyclo[2.1.1]hexane.
What is the SMILES notation for 1-prop-1-ynyl-2-azabicyclo[2.1.1]hexane?
The canonical SMILES for 1-prop-1-ynyl-2-azabicyclo[2.1.1]hexane is CC#CC12CC(CN1)C2.
What is the InChIKey of 1-prop-1-ynyl-2-azabicyclo[2.1.1]hexane?
The InChIKey is RWYOOGMWHKLGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N/c1-2-3-8-4-7(5-8)6-9-8/h7,9H,4-6H2,1H3.
What are the key properties of 1-prop-1-ynyl-2-azabicyclo[2.1.1]hexane?
1-prop-1-ynyl-2-azabicyclo[2.1.1]hexane has a molecular weight of 121.18 g/mol, XLogP of 0.76, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-1-ynyl-2-azabicyclo[2.1.1]hexane is sourced from PubChem (CID 163223636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).