2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid

C7H9NO2 — CID 22244153

IUPAC2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
SMILESO=C(O)C1NC2C=CC1C2
InChIInChI=1S/C7H9NO2/c9-7(10)6-4-1-2-5(3-4)8-6/h1-2,4-6,8H,3H2,(H,9,10)
InChIKeyLTBWRUUYOYWXEY-UHFFFAOYSA-N
MW139.15 g/mol
LogP-0.01
Rot. Bonds1

About 2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid

2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid (PubChem CID 22244153) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid.

Molecular Properties

Compound Name2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
PubChem CID22244153
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
SMILESO=C(O)C1NC2C=CC1C2
InChIInChI=1S/C7H9NO2/c9-7(10)6-4-1-2-5(3-4)8-6/h1-2,4-6,8H,3H2,(H,9,10)
InChIKeyLTBWRUUYOYWXEY-UHFFFAOYSA-N
XLogP-0.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 5-0.01
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 2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
The IUPAC name of 2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid (CID 22244153) is 2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid.
What is the SMILES notation for 2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
The canonical SMILES for 2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid is O=C(O)C1NC2C=CC1C2.
What is the InChIKey of 2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
The InChIKey is LTBWRUUYOYWXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c9-7(10)6-4-1-2-5(3-4)8-6/h1-2,4-6,8H,3H2,(H,9,10).
What are the key properties of 2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid has a molecular weight of 139.15 g/mol, XLogP of -0.01, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid is sourced from PubChem (CID 22244153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).