2-prop-2-ynyl-2-azabicyclo[2.2.1]hept-5-en-3-one

C9H9NO — CID 75089149

IUPAC2-prop-2-ynyl-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESC#CCN1C(=O)C2C=CC1C2
InChIInChI=1S/C9H9NO/c1-2-5-10-8-4-3-7(6-8)9(10)11/h1,3-4,7-8H,5-6H2
InChIKeyGLLMXHHDLSINQW-UHFFFAOYSA-N
MW147.18 g/mol
LogP0.41
Rot. Bonds1

About 2-prop-2-ynyl-2-azabicyclo[2.2.1]hept-5-en-3-one

2-prop-2-ynyl-2-azabicyclo[2.2.1]hept-5-en-3-one (PubChem CID 75089149) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 2-prop-2-ynyl-2-azabicyclo[2.2.1]hept-5-en-3-one.

Molecular Properties

Compound Name2-prop-2-ynyl-2-azabicyclo[2.2.1]hept-5-en-3-one
PubChem CID75089149
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name2-prop-2-ynyl-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESC#CCN1C(=O)C2C=CC1C2
InChIInChI=1S/C9H9NO/c1-2-5-10-8-4-3-7(6-8)9(10)11/h1,3-4,7-8H,5-6H2
InChIKeyGLLMXHHDLSINQW-UHFFFAOYSA-N
XLogP0.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-prop-2-ynyl-2-azabicyclo[2.2.1]hept-5-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-ynyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
The IUPAC name of 2-prop-2-ynyl-2-azabicyclo[2.2.1]hept-5-en-3-one (CID 75089149) is 2-prop-2-ynyl-2-azabicyclo[2.2.1]hept-5-en-3-one.
What is the SMILES notation for 2-prop-2-ynyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
The canonical SMILES for 2-prop-2-ynyl-2-azabicyclo[2.2.1]hept-5-en-3-one is C#CCN1C(=O)C2C=CC1C2.
What is the InChIKey of 2-prop-2-ynyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
The InChIKey is GLLMXHHDLSINQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c1-2-5-10-8-4-3-7(6-8)9(10)11/h1,3-4,7-8H,5-6H2.
What are the key properties of 2-prop-2-ynyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
2-prop-2-ynyl-2-azabicyclo[2.2.1]hept-5-en-3-one has a molecular weight of 147.18 g/mol, XLogP of 0.41, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynyl-2-azabicyclo[2.2.1]hept-5-en-3-one is sourced from PubChem (CID 75089149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).