1-(8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one

C12H19NO — CID 171938400

IUPAC1-(8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one
SMILESC=CCCC(=O)C1CC2CCC(C1)N2
InChIInChI=1S/C12H19NO/c1-2-3-4-12(14)9-7-10-5-6-11(8-9)13-10/h2,9-11,13H,1,3-8H2
InChIKeyNJTJTFCCROYESZ-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.05
Rot. Bonds4

About 1-(8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one

1-(8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one (PubChem CID 171938400) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 1-(8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one.

Molecular Properties

Compound Name1-(8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one
PubChem CID171938400
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name1-(8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one
SMILESC=CCCC(=O)C1CC2CCC(C1)N2
InChIInChI=1S/C12H19NO/c1-2-3-4-12(14)9-7-10-5-6-11(8-9)13-10/h2,9-11,13H,1,3-8H2
InChIKeyNJTJTFCCROYESZ-UHFFFAOYSA-N
XLogP2.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one?
The IUPAC name of 1-(8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one (CID 171938400) is 1-(8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one.
What is the SMILES notation for 1-(8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one?
The canonical SMILES for 1-(8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one is C=CCCC(=O)C1CC2CCC(C1)N2.
What is the InChIKey of 1-(8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one?
The InChIKey is NJTJTFCCROYESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-2-3-4-12(14)9-7-10-5-6-11(8-9)13-10/h2,9-11,13H,1,3-8H2.
What are the key properties of 1-(8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one?
1-(8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one has a molecular weight of 193.29 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one is sourced from PubChem (CID 171938400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).