2-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylic acid

C8H11NO3 — CID 123687433

IUPAC2-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylic acid
SMILESO=C(O)N1C2C=CCC1OCC2
InChIInChI=1S/C8H11NO3/c10-8(11)9-6-2-1-3-7(9)12-5-4-6/h1-2,6-7H,3-5H2,(H,10,11)
InChIKeyBYIJYTHVJJCPTG-UHFFFAOYSA-N
MW169.18 g/mol
LogP1.04
Rot. Bonds

About 2-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylic acid

2-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylic acid (PubChem CID 123687433) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 2-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylic acid.

Molecular Properties

Compound Name2-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylic acid
PubChem CID123687433
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name2-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylic acid
SMILESO=C(O)N1C2C=CCC1OCC2
InChIInChI=1S/C8H11NO3/c10-8(11)9-6-2-1-3-7(9)12-5-4-6/h1-2,6-7H,3-5H2,(H,10,11)
InChIKeyBYIJYTHVJJCPTG-UHFFFAOYSA-N
XLogP1.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-oxa-9-azabicyclo[3.3.1]non-6-ene-9-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

Related Compounds

3-Oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylic acid
CID 175696948
tert-butyl (1S,3R,5R)-3-methyl-2-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 46933256
tert-butyl (1S,5R)-3-methyl-2-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 177529004

Frequently Asked Questions

What is the IUPAC name of 2-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
The IUPAC name of 2-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylic acid (CID 123687433) is 2-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylic acid.
What is the SMILES notation for 2-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
The canonical SMILES for 2-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylic acid is O=C(O)N1C2C=CCC1OCC2.
What is the InChIKey of 2-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
The InChIKey is BYIJYTHVJJCPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c10-8(11)9-6-2-1-3-7(9)12-5-4-6/h1-2,6-7H,3-5H2,(H,10,11).
What are the key properties of 2-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
2-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylic acid has a molecular weight of 169.18 g/mol, XLogP of 1.04, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylic acid is sourced from PubChem (CID 123687433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).