1-(9-azabicyclo[3.3.1]nonan-3-yl)-2,3-dimethylbut-2-en-1-one

C14H23NO — CID 171938678

IUPAC1-(9-azabicyclo[3.3.1]nonan-3-yl)-2,3-dimethylbut-2-en-1-one
SMILESCC(C)=C(C)C(=O)C1CC2CCCC(C1)N2
InChIInChI=1S/C14H23NO/c1-9(2)10(3)14(16)11-7-12-5-4-6-13(8-11)15-12/h11-13,15H,4-8H2,1-3H3
InChIKeyPVVYXCYOLIHNPV-UHFFFAOYSA-N
MW221.34 g/mol
LogP2.83
Rot. Bonds2

About 1-(9-azabicyclo[3.3.1]nonan-3-yl)-2,3-dimethylbut-2-en-1-one

1-(9-azabicyclo[3.3.1]nonan-3-yl)-2,3-dimethylbut-2-en-1-one (PubChem CID 171938678) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is 1-(9-azabicyclo[3.3.1]nonan-3-yl)-2,3-dimethylbut-2-en-1-one.

Molecular Properties

Compound Name1-(9-azabicyclo[3.3.1]nonan-3-yl)-2,3-dimethylbut-2-en-1-one
PubChem CID171938678
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name1-(9-azabicyclo[3.3.1]nonan-3-yl)-2,3-dimethylbut-2-en-1-one
SMILESCC(C)=C(C)C(=O)C1CC2CCCC(C1)N2
InChIInChI=1S/C14H23NO/c1-9(2)10(3)14(16)11-7-12-5-4-6-13(8-11)15-12/h11-13,15H,4-8H2,1-3H3
InChIKeyPVVYXCYOLIHNPV-UHFFFAOYSA-N
XLogP2.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(9-azabicyclo[3.3.1]nonan-3-yl)-2,3-dimethylbut-2-en-1-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 1-(9-azabicyclo[3.3.1]nonan-3-yl)-2,3-dimethylbut-2-en-1-one?
The IUPAC name of 1-(9-azabicyclo[3.3.1]nonan-3-yl)-2,3-dimethylbut-2-en-1-one (CID 171938678) is 1-(9-azabicyclo[3.3.1]nonan-3-yl)-2,3-dimethylbut-2-en-1-one.
What is the SMILES notation for 1-(9-azabicyclo[3.3.1]nonan-3-yl)-2,3-dimethylbut-2-en-1-one?
The canonical SMILES for 1-(9-azabicyclo[3.3.1]nonan-3-yl)-2,3-dimethylbut-2-en-1-one is CC(C)=C(C)C(=O)C1CC2CCCC(C1)N2.
What is the InChIKey of 1-(9-azabicyclo[3.3.1]nonan-3-yl)-2,3-dimethylbut-2-en-1-one?
The InChIKey is PVVYXCYOLIHNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO/c1-9(2)10(3)14(16)11-7-12-5-4-6-13(8-11)15-12/h11-13,15H,4-8H2,1-3H3.
What are the key properties of 1-(9-azabicyclo[3.3.1]nonan-3-yl)-2,3-dimethylbut-2-en-1-one?
1-(9-azabicyclo[3.3.1]nonan-3-yl)-2,3-dimethylbut-2-en-1-one has a molecular weight of 221.34 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-azabicyclo[3.3.1]nonan-3-yl)-2,3-dimethylbut-2-en-1-one is sourced from PubChem (CID 171938678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).