1-(2-azabicyclo[2.1.1]hexan-5-yl)-3-methylbut-3-en-1-one

C10H15NO — CID 130787831

IUPAC1-(2-azabicyclo[2.1.1]hexan-5-yl)-3-methylbut-3-en-1-one
SMILESC=C(C)CC(=O)C1C2CNC1C2
InChIInChI=1S/C10H15NO/c1-6(2)3-9(12)10-7-4-8(10)11-5-7/h7-8,10-11H,1,3-5H2,2H3
InChIKeyNZJDEYPIKWFDAK-UHFFFAOYSA-N
MW165.24 g/mol
LogP1.13
Rot. Bonds3

About 1-(2-azabicyclo[2.1.1]hexan-5-yl)-3-methylbut-3-en-1-one

1-(2-azabicyclo[2.1.1]hexan-5-yl)-3-methylbut-3-en-1-one (PubChem CID 130787831) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 1-(2-azabicyclo[2.1.1]hexan-5-yl)-3-methylbut-3-en-1-one.

Molecular Properties

Compound Name1-(2-azabicyclo[2.1.1]hexan-5-yl)-3-methylbut-3-en-1-one
PubChem CID130787831
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name1-(2-azabicyclo[2.1.1]hexan-5-yl)-3-methylbut-3-en-1-one
SMILESC=C(C)CC(=O)C1C2CNC1C2
InChIInChI=1S/C10H15NO/c1-6(2)3-9(12)10-7-4-8(10)11-5-7/h7-8,10-11H,1,3-5H2,2H3
InChIKeyNZJDEYPIKWFDAK-UHFFFAOYSA-N
XLogP1.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.13
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

ethyl (1R,4S,5S)-2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 167717775
N-but-3-ynyl-2-azabicyclo[2.1.1]hexane-5-carboxamide
CID 130787794
tert-butyl (1S,4R)-2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 177168945
4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)butyl 2-azabicyclo[2.1.1]hexane-5-carboxylate;3-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)propyl 2-azabicyclo[2.1.1]hexane-5-carboxylate;ethane
CID 177168791
amino 2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 177168799
N-pent-1-yn-3-yl-2-azabicyclo[2.1.1]hexane-5-carboxamide
CID 130787810
3-methyl-1-[(3S)-pyrrolidin-3-yl]but-3-en-1-one
CID 165462735
[4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclohexyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 177168899
3-methyl-1-pyrrolidin-3-ylbut-3-en-1-one
CID 116568395
2-azabicyclo[2.1.1]hexan-5-yl(3-azabicyclo[3.1.0]hexan-3-yl)methanone
CID 130856950
[1-[2-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)-2-methylpropyl]sulfonyl-2-methylpropan-2-yl] 2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 177168875
[3-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclopentyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 177168804

Frequently Asked Questions

What is the IUPAC name of 1-(2-azabicyclo[2.1.1]hexan-5-yl)-3-methylbut-3-en-1-one?
The IUPAC name of 1-(2-azabicyclo[2.1.1]hexan-5-yl)-3-methylbut-3-en-1-one (CID 130787831) is 1-(2-azabicyclo[2.1.1]hexan-5-yl)-3-methylbut-3-en-1-one.
What is the SMILES notation for 1-(2-azabicyclo[2.1.1]hexan-5-yl)-3-methylbut-3-en-1-one?
The canonical SMILES for 1-(2-azabicyclo[2.1.1]hexan-5-yl)-3-methylbut-3-en-1-one is C=C(C)CC(=O)C1C2CNC1C2.
What is the InChIKey of 1-(2-azabicyclo[2.1.1]hexan-5-yl)-3-methylbut-3-en-1-one?
The InChIKey is NZJDEYPIKWFDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO/c1-6(2)3-9(12)10-7-4-8(10)11-5-7/h7-8,10-11H,1,3-5H2,2H3.
What are the key properties of 1-(2-azabicyclo[2.1.1]hexan-5-yl)-3-methylbut-3-en-1-one?
1-(2-azabicyclo[2.1.1]hexan-5-yl)-3-methylbut-3-en-1-one has a molecular weight of 165.24 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azabicyclo[2.1.1]hexan-5-yl)-3-methylbut-3-en-1-one is sourced from PubChem (CID 130787831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).