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

C9H13NO2 — CID 90419665

IUPAC9-azabicyclo[3.3.1]non-2-ene-9-carboxylic acid
SMILESO=C(O)N1C2C=CCC1CCC2
InChIInChI=1S/C9H13NO2/c11-9(12)10-7-3-1-4-8(10)6-2-5-7/h1,3,7-8H,2,4-6H2,(H,11,12)
InChIKeyRDYLZJBVFHKMJR-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.85
Rot. Bonds

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

9-azabicyclo[3.3.1]non-2-ene-9-carboxylic acid (PubChem CID 90419665) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 9-azabicyclo[3.3.1]non-2-ene-9-carboxylic acid.

Molecular Properties

Compound Name9-azabicyclo[3.3.1]non-2-ene-9-carboxylic acid
PubChem CID90419665
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name9-azabicyclo[3.3.1]non-2-ene-9-carboxylic acid
SMILESO=C(O)N1C2C=CCC1CCC2
InChIInChI=1S/C9H13NO2/c11-9(12)10-7-3-1-4-8(10)6-2-5-7/h1,3,7-8H,2,4-6H2,(H,11,12)
InChIKeyRDYLZJBVFHKMJR-UHFFFAOYSA-N
XLogP1.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 9-azabicyclo[3.3.1]non-2-ene-9-carboxylic acid?
The IUPAC name of 9-azabicyclo[3.3.1]non-2-ene-9-carboxylic acid (CID 90419665) is 9-azabicyclo[3.3.1]non-2-ene-9-carboxylic acid.
What is the SMILES notation for 9-azabicyclo[3.3.1]non-2-ene-9-carboxylic acid?
The canonical SMILES for 9-azabicyclo[3.3.1]non-2-ene-9-carboxylic acid is O=C(O)N1C2C=CCC1CCC2.
What is the InChIKey of 9-azabicyclo[3.3.1]non-2-ene-9-carboxylic acid?
The InChIKey is RDYLZJBVFHKMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c11-9(12)10-7-3-1-4-8(10)6-2-5-7/h1,3,7-8H,2,4-6H2,(H,11,12).
What are the key properties of 9-azabicyclo[3.3.1]non-2-ene-9-carboxylic acid?
9-azabicyclo[3.3.1]non-2-ene-9-carboxylic acid has a molecular weight of 167.21 g/mol, XLogP of 1.85, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-azabicyclo[3.3.1]non-2-ene-9-carboxylic acid is sourced from PubChem (CID 90419665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).