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

C9H10N2O2 — CID 57319517

IUPAC7-cyano-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESN#CC1CC2C=CC1N(C(=O)O)C2
InChIInChI=1S/C9H10N2O2/c10-4-7-3-6-1-2-8(7)11(5-6)9(12)13/h1-2,6-8H,3,5H2,(H,12,13)
InChIKeyHWVMCKBRKJIFIM-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.06
Rot. Bonds

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

7-cyano-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 57319517) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 7-cyano-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name7-cyano-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID57319517
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name7-cyano-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESN#CC1CC2C=CC1N(C(=O)O)C2
InChIInChI=1S/C9H10N2O2/c10-4-7-3-6-1-2-8(7)11(5-6)9(12)13/h1-2,6-8H,3,5H2,(H,12,13)
InChIKeyHWVMCKBRKJIFIM-UHFFFAOYSA-N
XLogP1.06
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.06
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 7-cyano-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of 7-cyano-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 57319517) is 7-cyano-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for 7-cyano-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for 7-cyano-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid is N#CC1CC2C=CC1N(C(=O)O)C2.
What is the InChIKey of 7-cyano-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is HWVMCKBRKJIFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c10-4-7-3-6-1-2-8(7)11(5-6)9(12)13/h1-2,6-8H,3,5H2,(H,12,13).
What are the key properties of 7-cyano-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
7-cyano-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 178.19 g/mol, XLogP of 1.06, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyano-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 57319517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).