1-(9-azabicyclo[3.3.1]nonan-3-yl)pent-4-en-1-one

C13H21NO — CID 171938408

IUPAC1-(9-azabicyclo[3.3.1]nonan-3-yl)pent-4-en-1-one
SMILESC=CCCC(=O)C1CC2CCCC(C1)N2
InChIInChI=1S/C13H21NO/c1-2-3-7-13(15)10-8-11-5-4-6-12(9-10)14-11/h2,10-12,14H,1,3-9H2
InChIKeyNEQOWYZEYWFHQD-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.44
Rot. Bonds4

About 1-(9-azabicyclo[3.3.1]nonan-3-yl)pent-4-en-1-one

1-(9-azabicyclo[3.3.1]nonan-3-yl)pent-4-en-1-one (PubChem CID 171938408) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-(9-azabicyclo[3.3.1]nonan-3-yl)pent-4-en-1-one.

Molecular Properties

Compound Name1-(9-azabicyclo[3.3.1]nonan-3-yl)pent-4-en-1-one
PubChem CID171938408
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name1-(9-azabicyclo[3.3.1]nonan-3-yl)pent-4-en-1-one
SMILESC=CCCC(=O)C1CC2CCCC(C1)N2
InChIInChI=1S/C13H21NO/c1-2-3-7-13(15)10-8-11-5-4-6-12(9-10)14-11/h2,10-12,14H,1,3-9H2
InChIKeyNEQOWYZEYWFHQD-UHFFFAOYSA-N
XLogP2.44
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S)-9-methyl-2-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-one
CID 134965756
1-(9-Azabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one
CID 171938073
1-(9-Azabicyclo[3.3.1]nonan-3-yl)-4,5,5-trifluoropent-4-en-1-one
CID 171950166
2-Methyl-1-(6-methylpiperidin-2-yl)but-3-en-1-one
CID 22620152
2-methyl-1-[(2S,6R)-6-methylpiperidin-2-yl]but-3-en-1-one
CID 67498470
2-methyl-1-[(2S)-6-methylpiperidin-2-yl]but-3-en-1-one
CID 70015654
2-prop-2-enyl-2,3,4,4a,5,7,8,8a-octahydro-1H-quinolin-6-one
CID 70354022
(6Z)-2,3,4a,5,8,9,10,10a-octahydro-1H-cycloocta[b]pyridin-4-one
CID 156450645
(2R,6R)-2-pent-4-enyl-6-propan-2-ylpiperidin-4-one
CID 49782444
(1R,2R,5S)-9-methyl-2-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-one
CID 71769716
3-Hept-6-enylpiperidin-4-one
CID 107007775
1-Piperidin-4-yloct-7-en-1-one
CID 107010783

Frequently Asked Questions

What is the IUPAC name of 1-(9-azabicyclo[3.3.1]nonan-3-yl)pent-4-en-1-one?
The IUPAC name of 1-(9-azabicyclo[3.3.1]nonan-3-yl)pent-4-en-1-one (CID 171938408) is 1-(9-azabicyclo[3.3.1]nonan-3-yl)pent-4-en-1-one.
What is the SMILES notation for 1-(9-azabicyclo[3.3.1]nonan-3-yl)pent-4-en-1-one?
The canonical SMILES for 1-(9-azabicyclo[3.3.1]nonan-3-yl)pent-4-en-1-one is C=CCCC(=O)C1CC2CCCC(C1)N2.
What is the InChIKey of 1-(9-azabicyclo[3.3.1]nonan-3-yl)pent-4-en-1-one?
The InChIKey is NEQOWYZEYWFHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-2-3-7-13(15)10-8-11-5-4-6-12(9-10)14-11/h2,10-12,14H,1,3-9H2.
What are the key properties of 1-(9-azabicyclo[3.3.1]nonan-3-yl)pent-4-en-1-one?
1-(9-azabicyclo[3.3.1]nonan-3-yl)pent-4-en-1-one has a molecular weight of 207.32 g/mol, XLogP of 2.44, 4 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)pent-4-en-1-one is sourced from PubChem (CID 171938408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).