9-hex-1-yn-3-yl-9-azabicyclo[3.3.1]nonan-3-one

C14H21NO — CID 106223803

IUPAC9-hex-1-yn-3-yl-9-azabicyclo[3.3.1]nonan-3-one
SMILESC#CC(CCC)N1C2CCCC1CC(=O)C2
InChIInChI=1S/C14H21NO/c1-3-6-11(4-2)15-12-7-5-8-13(15)10-14(16)9-12/h2,11-13H,3,5-10H2,1H3
InChIKeyJZRFQBNLVGJCKF-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.37
Rot. Bonds3

About 9-hex-1-yn-3-yl-9-azabicyclo[3.3.1]nonan-3-one

9-hex-1-yn-3-yl-9-azabicyclo[3.3.1]nonan-3-one (PubChem CID 106223803) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 9-hex-1-yn-3-yl-9-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name9-hex-1-yn-3-yl-9-azabicyclo[3.3.1]nonan-3-one
PubChem CID106223803
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name9-hex-1-yn-3-yl-9-azabicyclo[3.3.1]nonan-3-one
SMILESC#CC(CCC)N1C2CCCC1CC(=O)C2
InChIInChI=1S/C14H21NO/c1-3-6-11(4-2)15-12-7-5-8-13(15)10-14(16)9-12/h2,11-13H,3,5-10H2,1H3
InChIKeyJZRFQBNLVGJCKF-UHFFFAOYSA-N
XLogP2.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-hex-1-yn-3-yl-9-azabicyclo[3.3.1]nonan-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 9-hex-1-yn-3-yl-9-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of 9-hex-1-yn-3-yl-9-azabicyclo[3.3.1]nonan-3-one (CID 106223803) is 9-hex-1-yn-3-yl-9-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 9-hex-1-yn-3-yl-9-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 9-hex-1-yn-3-yl-9-azabicyclo[3.3.1]nonan-3-one is C#CC(CCC)N1C2CCCC1CC(=O)C2.
What is the InChIKey of 9-hex-1-yn-3-yl-9-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is JZRFQBNLVGJCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-3-6-11(4-2)15-12-7-5-8-13(15)10-14(16)9-12/h2,11-13H,3,5-10H2,1H3.
What are the key properties of 9-hex-1-yn-3-yl-9-azabicyclo[3.3.1]nonan-3-one?
9-hex-1-yn-3-yl-9-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 219.33 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hex-1-yn-3-yl-9-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 106223803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).