1-prop-1-ynyl-3-azabicyclo[3.1.0]hexane

C8H11N — CID 177211734

IUPAC1-prop-1-ynyl-3-azabicyclo[3.1.0]hexane
SMILESCC#CC12CNCC1C2
InChIInChI=1S/C8H11N/c1-2-3-8-4-7(8)5-9-6-8/h7,9H,4-6H2,1H3
InChIKeyGZHLVJAZDHQSEW-UHFFFAOYSA-N
MW121.18 g/mol
LogP0.62
Rot. Bonds

About 1-prop-1-ynyl-3-azabicyclo[3.1.0]hexane

1-prop-1-ynyl-3-azabicyclo[3.1.0]hexane (PubChem CID 177211734) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is 1-prop-1-ynyl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name1-prop-1-ynyl-3-azabicyclo[3.1.0]hexane
PubChem CID177211734
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name1-prop-1-ynyl-3-azabicyclo[3.1.0]hexane
SMILESCC#CC12CNCC1C2
InChIInChI=1S/C8H11N/c1-2-3-8-4-7(8)5-9-6-8/h7,9H,4-6H2,1H3
InChIKeyGZHLVJAZDHQSEW-UHFFFAOYSA-N
XLogP0.62
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 ≤ 50.62
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

3-azabicyclo[3.1.0]hexane-1-carbonitrile
CID 23329187
(1R,5S)-3-azabicyclo[3.1.0]hexane-1-carbonitrile
CID 124583173
1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane
CID 129091758
(1R)-N,N-dimethyl-3-azabicyclo[3.1.0]hexan-1-amine
CID 171036424
1-prop-1-ynyl-2-azabicyclo[2.1.1]hexane
CID 163223636
tert-butyl 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane
CID 157064109
1-bromo-3-azabicyclo[3.1.0]hexane
CID 151929909
3a-fluoro-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane;hydrofluoride
CID 177136763
(3aS,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carbonitrile
CID 129493545
molecular hydrogen;1-propan-2-yl-3-azabicyclo[3.1.0]hexane
CID 144912446
1-[(E)-but-2-en-2-yl]-3-azabicyclo[3.1.0]hexane
CID 143400629
1-(3-azabicyclo[3.1.0]hexan-1-yl)-N-methylmethanimine
CID 123404478

Frequently Asked Questions

What is the IUPAC name of 1-prop-1-ynyl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 1-prop-1-ynyl-3-azabicyclo[3.1.0]hexane (CID 177211734) is 1-prop-1-ynyl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 1-prop-1-ynyl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 1-prop-1-ynyl-3-azabicyclo[3.1.0]hexane is CC#CC12CNCC1C2.
What is the InChIKey of 1-prop-1-ynyl-3-azabicyclo[3.1.0]hexane?
The InChIKey is GZHLVJAZDHQSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N/c1-2-3-8-4-7(8)5-9-6-8/h7,9H,4-6H2,1H3.
What are the key properties of 1-prop-1-ynyl-3-azabicyclo[3.1.0]hexane?
1-prop-1-ynyl-3-azabicyclo[3.1.0]hexane has a molecular weight of 121.18 g/mol, XLogP of 0.62, 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-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 177211734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).