2-prop-2-enyl-2-azabicyclo[3.1.0]hexane-1-carboxylic acid

C9H13NO2 — CID 70355375

IUPAC2-prop-2-enyl-2-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESC=CCN1CCC2CC21C(=O)O
InChIInChI=1S/C9H13NO2/c1-2-4-10-5-3-7-6-9(7,10)8(11)12/h2,7H,1,3-6H2,(H,11,12)
InChIKeyHGNJOJSQTGIHPB-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.72
Rot. Bonds3

About 2-prop-2-enyl-2-azabicyclo[3.1.0]hexane-1-carboxylic acid

2-prop-2-enyl-2-azabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 70355375) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 2-prop-2-enyl-2-azabicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

Compound Name2-prop-2-enyl-2-azabicyclo[3.1.0]hexane-1-carboxylic acid
PubChem CID70355375
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name2-prop-2-enyl-2-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESC=CCN1CCC2CC21C(=O)O
InChIInChI=1S/C9H13NO2/c1-2-4-10-5-3-7-6-9(7,10)8(11)12/h2,7H,1,3-6H2,(H,11,12)
InChIKeyHGNJOJSQTGIHPB-UHFFFAOYSA-N
XLogP0.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enyl-2-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The IUPAC name of 2-prop-2-enyl-2-azabicyclo[3.1.0]hexane-1-carboxylic acid (CID 70355375) is 2-prop-2-enyl-2-azabicyclo[3.1.0]hexane-1-carboxylic acid.
What is the SMILES notation for 2-prop-2-enyl-2-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The canonical SMILES for 2-prop-2-enyl-2-azabicyclo[3.1.0]hexane-1-carboxylic acid is C=CCN1CCC2CC21C(=O)O.
What is the InChIKey of 2-prop-2-enyl-2-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The InChIKey is HGNJOJSQTGIHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-2-4-10-5-3-7-6-9(7,10)8(11)12/h2,7H,1,3-6H2,(H,11,12).
What are the key properties of 2-prop-2-enyl-2-azabicyclo[3.1.0]hexane-1-carboxylic acid?
2-prop-2-enyl-2-azabicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 167.21 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyl-2-azabicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 70355375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).