2-azabicyclo[2.2.2]oct-7-ene-6-carboxylic acid

C8H11NO2 — CID 19097401

IUPAC2-azabicyclo[2.2.2]oct-7-ene-6-carboxylic acid
SMILESO=C(O)C1CC2C=CC1NC2
InChIInChI=1S/C8H11NO2/c10-8(11)6-3-5-1-2-7(6)9-4-5/h1-2,5-7,9H,3-4H2,(H,10,11)
InChIKeyMTVFVWNOZKFGNF-UHFFFAOYSA-N
MW153.18 g/mol
LogP0.24
Rot. Bonds1

About 2-azabicyclo[2.2.2]oct-7-ene-6-carboxylic acid

2-azabicyclo[2.2.2]oct-7-ene-6-carboxylic acid (PubChem CID 19097401) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 2-azabicyclo[2.2.2]oct-7-ene-6-carboxylic acid.

Molecular Properties

Compound Name2-azabicyclo[2.2.2]oct-7-ene-6-carboxylic acid
PubChem CID19097401
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name2-azabicyclo[2.2.2]oct-7-ene-6-carboxylic acid
SMILESO=C(O)C1CC2C=CC1NC2
InChIInChI=1S/C8H11NO2/c10-8(11)6-3-5-1-2-7(6)9-4-5/h1-2,5-7,9H,3-4H2,(H,10,11)
InChIKeyMTVFVWNOZKFGNF-UHFFFAOYSA-N
XLogP0.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-azabicyclo[2.2.2]oct-7-ene-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.2.2]oct-7-ene-6-carboxylic acid?
The IUPAC name of 2-azabicyclo[2.2.2]oct-7-ene-6-carboxylic acid (CID 19097401) is 2-azabicyclo[2.2.2]oct-7-ene-6-carboxylic acid.
What is the SMILES notation for 2-azabicyclo[2.2.2]oct-7-ene-6-carboxylic acid?
The canonical SMILES for 2-azabicyclo[2.2.2]oct-7-ene-6-carboxylic acid is O=C(O)C1CC2C=CC1NC2.
What is the InChIKey of 2-azabicyclo[2.2.2]oct-7-ene-6-carboxylic acid?
The InChIKey is MTVFVWNOZKFGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c10-8(11)6-3-5-1-2-7(6)9-4-5/h1-2,5-7,9H,3-4H2,(H,10,11).
What are the key properties of 2-azabicyclo[2.2.2]oct-7-ene-6-carboxylic acid?
2-azabicyclo[2.2.2]oct-7-ene-6-carboxylic acid has a molecular weight of 153.18 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[2.2.2]oct-7-ene-6-carboxylic acid is sourced from PubChem (CID 19097401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).