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

C8H11NO3 — CID 175696948

IUPAC3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylic acid
SMILESO=C(O)N1C2C=CCC1COC2
InChIInChI=1S/C8H11NO3/c10-8(11)9-6-2-1-3-7(9)5-12-4-6/h1-2,6-7H,3-5H2,(H,10,11)
InChIKeyJHZBCYQMJLBSCY-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.69
Rot. Bonds

About 3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylic acid

3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylic acid (PubChem CID 175696948) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylic acid.

Molecular Properties

Compound Name3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylic acid
PubChem CID175696948
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylic acid
SMILESO=C(O)N1C2C=CCC1COC2
InChIInChI=1S/C8H11NO3/c10-8(11)9-6-2-1-3-7(9)5-12-4-6/h1-2,6-7H,3-5H2,(H,10,11)
InChIKeyJHZBCYQMJLBSCY-UHFFFAOYSA-N
XLogP0.69
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 ≤ 50.69
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 3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
The IUPAC name of 3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylic acid (CID 175696948) is 3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylic acid.
What is the SMILES notation for 3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
The canonical SMILES for 3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylic acid is O=C(O)N1C2C=CCC1COC2.
What is the InChIKey of 3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
The InChIKey is JHZBCYQMJLBSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c10-8(11)9-6-2-1-3-7(9)5-12-4-6/h1-2,6-7H,3-5H2,(H,10,11).
What are the key properties of 3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylic acid has a molecular weight of 169.18 g/mol, XLogP of 0.69, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylic acid is sourced from PubChem (CID 175696948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).