7-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C8H11NO3 — CID 70345358

IUPAC7-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESO=C(O)N1CC2C=CC1C(O)C2
InChIInChI=1S/C8H11NO3/c10-7-3-5-1-2-6(7)9(4-5)8(11)12/h1-2,5-7,10H,3-4H2,(H,11,12)
InChIKeyGJDDKQBEFIRYGF-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.29
Rot. Bonds

About 7-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid

7-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 70345358) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 7-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name7-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID70345358
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name7-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESO=C(O)N1CC2C=CC1C(O)C2
InChIInChI=1S/C8H11NO3/c10-7-3-5-1-2-6(7)9(4-5)8(11)12/h1-2,5-7,10H,3-4H2,(H,11,12)
InChIKeyGJDDKQBEFIRYGF-UHFFFAOYSA-N
XLogP0.29
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.29
H-Bond Donors ≤ 52
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 7-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of 7-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 70345358) is 7-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for 7-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for 7-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid is O=C(O)N1CC2C=CC1C(O)C2.
What is the InChIKey of 7-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is GJDDKQBEFIRYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c10-7-3-5-1-2-6(7)9(4-5)8(11)12/h1-2,5-7,10H,3-4H2,(H,11,12).
What are the key properties of 7-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
7-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 169.18 g/mol, XLogP of 0.29, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 70345358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).