1-[2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)ethyl]triazole-4-carboxylic acid

C11H12N4O3 — CID 64592797

IUPAC1-[2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCN2C(=O)C3C=CC2C3)nn1
InChIInChI=1S/C11H12N4O3/c16-10-7-1-2-8(5-7)15(10)4-3-14-6-9(11(17)18)12-13-14/h1-2,6-8H,3-5H2,(H,17,18)
InChIKeyVMXYXEQNCSJGKV-UHFFFAOYSA-N
MW248.24 g/mol
LogP-0.24
Rot. Bonds4

About 1-[2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)ethyl]triazole-4-carboxylic acid

1-[2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)ethyl]triazole-4-carboxylic acid (PubChem CID 64592797) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 1-[2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)ethyl]triazole-4-carboxylic acid
PubChem CID64592797
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name1-[2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCN2C(=O)C3C=CC2C3)nn1
InChIInChI=1S/C11H12N4O3/c16-10-7-1-2-8(5-7)15(10)4-3-14-6-9(11(17)18)12-13-14/h1-2,6-8H,3-5H2,(H,17,18)
InChIKeyVMXYXEQNCSJGKV-UHFFFAOYSA-N
XLogP-0.24
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)ethyl]triazole-4-carboxylic acid (CID 64592797) is 1-[2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)ethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCN2C(=O)C3C=CC2C3)nn1.
What is the InChIKey of 1-[2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)ethyl]triazole-4-carboxylic acid?
The InChIKey is VMXYXEQNCSJGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c16-10-7-1-2-8(5-7)15(10)4-3-14-6-9(11(17)18)12-13-14/h1-2,6-8H,3-5H2,(H,17,18).
What are the key properties of 1-[2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)ethyl]triazole-4-carboxylic acid?
1-[2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)ethyl]triazole-4-carboxylic acid has a molecular weight of 248.24 g/mol, XLogP of -0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 64592797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).