1-(4-azatricyclo[5.2.1.02,6]decan-4-yl)prop-2-en-1-one

C12H17NO — CID 130754641

IUPAC1-(4-azatricyclo[5.2.1.02,6]decan-4-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CC2C3CCC(C3)C2C1
InChIInChI=1S/C12H17NO/c1-2-12(14)13-6-10-8-3-4-9(5-8)11(10)7-13/h2,8-11H,1,3-7H2
InChIKeyODWNWCLVUAIYCT-UHFFFAOYSA-N
MW191.27 g/mol
LogP1.68
Rot. Bonds1

About 1-(4-azatricyclo[5.2.1.02,6]decan-4-yl)prop-2-en-1-one

1-(4-azatricyclo[5.2.1.02,6]decan-4-yl)prop-2-en-1-one (PubChem CID 130754641) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 1-(4-azatricyclo[5.2.1.02,6]decan-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-azatricyclo[5.2.1.02,6]decan-4-yl)prop-2-en-1-one
PubChem CID130754641
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name1-(4-azatricyclo[5.2.1.02,6]decan-4-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CC2C3CCC(C3)C2C1
InChIInChI=1S/C12H17NO/c1-2-12(14)13-6-10-8-3-4-9(5-8)11(10)7-13/h2,8-11H,1,3-7H2
InChIKeyODWNWCLVUAIYCT-UHFFFAOYSA-N
XLogP1.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one
CID 127014556
1-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one
CID 177272460
1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)prop-2-en-1-one
CID 102680318
1-(9-propan-2-yl-3-azabicyclo[3.3.1]nonan-3-yl)prop-2-en-1-one
CID 177272464
1-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)prop-2-en-1-one;ethane
CID 176701585
2-(2-prop-2-enoyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)acetic acid
CID 139015564
1-[(3S)-3-sulfanylpyrrolidin-1-yl]prop-2-en-1-one
CID 138538887
1-(3-aminoazetidin-1-yl)prop-2-en-1-one;ethane;molecular hydrogen
CID 144771107
1-(3-hydroxy-4-methylpyrrolidin-1-yl)prop-2-en-1-one
CID 127008920
1-[3-[(sulfanylamino)methyl]azetidin-1-yl]prop-2-en-1-one
CID 167098401
methyl 1-prop-2-enoylazetidine-3-carboxylate
CID 67966191
(3S)-1-prop-2-enoylpyrrolidine-3-carbaldehyde
CID 166115678

Frequently Asked Questions

What is the IUPAC name of 1-(4-azatricyclo[5.2.1.02,6]decan-4-yl)prop-2-en-1-one?
The IUPAC name of 1-(4-azatricyclo[5.2.1.02,6]decan-4-yl)prop-2-en-1-one (CID 130754641) is 1-(4-azatricyclo[5.2.1.02,6]decan-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-azatricyclo[5.2.1.02,6]decan-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-(4-azatricyclo[5.2.1.02,6]decan-4-yl)prop-2-en-1-one is C=CC(=O)N1CC2C3CCC(C3)C2C1.
What is the InChIKey of 1-(4-azatricyclo[5.2.1.02,6]decan-4-yl)prop-2-en-1-one?
The InChIKey is ODWNWCLVUAIYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-2-12(14)13-6-10-8-3-4-9(5-8)11(10)7-13/h2,8-11H,1,3-7H2.
What are the key properties of 1-(4-azatricyclo[5.2.1.02,6]decan-4-yl)prop-2-en-1-one?
1-(4-azatricyclo[5.2.1.02,6]decan-4-yl)prop-2-en-1-one has a molecular weight of 191.27 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azatricyclo[5.2.1.02,6]decan-4-yl)prop-2-en-1-one is sourced from PubChem (CID 130754641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).