1-(9-azabicyclo[3.3.1]nonan-3-yl)-5-methylhex-4-en-1-one

C15H25NO — CID 171937926

IUPAC1-(9-azabicyclo[3.3.1]nonan-3-yl)-5-methylhex-4-en-1-one
SMILESCC(C)=CCCC(=O)C1CC2CCCC(C1)N2
InChIInChI=1S/C15H25NO/c1-11(2)5-3-8-15(17)12-9-13-6-4-7-14(10-12)16-13/h5,12-14,16H,3-4,6-10H2,1-2H3
InChIKeyOHBBITPSSCQTPP-UHFFFAOYSA-N
MW235.37 g/mol
LogP3.22
Rot. Bonds4

About 1-(9-azabicyclo[3.3.1]nonan-3-yl)-5-methylhex-4-en-1-one

1-(9-azabicyclo[3.3.1]nonan-3-yl)-5-methylhex-4-en-1-one (PubChem CID 171937926) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is 1-(9-azabicyclo[3.3.1]nonan-3-yl)-5-methylhex-4-en-1-one.

Molecular Properties

Compound Name1-(9-azabicyclo[3.3.1]nonan-3-yl)-5-methylhex-4-en-1-one
PubChem CID171937926
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name1-(9-azabicyclo[3.3.1]nonan-3-yl)-5-methylhex-4-en-1-one
SMILESCC(C)=CCCC(=O)C1CC2CCCC(C1)N2
InChIInChI=1S/C15H25NO/c1-11(2)5-3-8-15(17)12-9-13-6-4-7-14(10-12)16-13/h5,12-14,16H,3-4,6-10H2,1-2H3
InChIKeyOHBBITPSSCQTPP-UHFFFAOYSA-N
XLogP3.22
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 53.22
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

1-(9-azabicyclo[3.3.1]nonan-3-yl)pent-4-en-1-one
CID 171938408
tert-butyl 3-(5-methylhex-4-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937929
1-(9-azabicyclo[3.3.1]nonan-3-yl)-5,5,5-trifluoropentan-1-one
CID 171950141
1-(9-azabicyclo[3.3.1]nonan-3-yl)-2-cyclopropylethanone
CID 171938145
1-cyclopentyl-7-methyloct-6-en-1-one
CID 59350158
1-(8-azabicyclo[3.2.1]octan-3-yl)undecan-1-one
CID 171941682
4-methyl-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-3-en-1-one
CID 171938638
1-(9-azabicyclo[3.3.1]nonan-3-yl)-4-phenylbutan-1-one
CID 171947997
1-(9-azabicyclo[3.3.1]nonan-3-yl)-2-(3-methyloxetan-3-yl)ethanone
CID 171937634
6-azabicyclo[3.1.1]heptane;methanol
CID 169176721
1-(9-azabicyclo[3.3.1]nonan-3-yl)-4-phenoxybutan-1-one
CID 171940778
1-(9-azabicyclo[3.3.1]nonan-3-yl)-2-(4-fluoro-2-methylphenyl)ethanone
CID 171948121

Frequently Asked Questions

What is the IUPAC name of 1-(9-azabicyclo[3.3.1]nonan-3-yl)-5-methylhex-4-en-1-one?
The IUPAC name of 1-(9-azabicyclo[3.3.1]nonan-3-yl)-5-methylhex-4-en-1-one (CID 171937926) is 1-(9-azabicyclo[3.3.1]nonan-3-yl)-5-methylhex-4-en-1-one.
What is the SMILES notation for 1-(9-azabicyclo[3.3.1]nonan-3-yl)-5-methylhex-4-en-1-one?
The canonical SMILES for 1-(9-azabicyclo[3.3.1]nonan-3-yl)-5-methylhex-4-en-1-one is CC(C)=CCCC(=O)C1CC2CCCC(C1)N2.
What is the InChIKey of 1-(9-azabicyclo[3.3.1]nonan-3-yl)-5-methylhex-4-en-1-one?
The InChIKey is OHBBITPSSCQTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO/c1-11(2)5-3-8-15(17)12-9-13-6-4-7-14(10-12)16-13/h5,12-14,16H,3-4,6-10H2,1-2H3.
What are the key properties of 1-(9-azabicyclo[3.3.1]nonan-3-yl)-5-methylhex-4-en-1-one?
1-(9-azabicyclo[3.3.1]nonan-3-yl)-5-methylhex-4-en-1-one has a molecular weight of 235.37 g/mol, XLogP of 3.22, 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)-5-methylhex-4-en-1-one is sourced from PubChem (CID 171937926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).