1-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)prop-2-en-1-one;ethane

C12H22N2O — CID 176701585

IUPAC1-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)prop-2-en-1-one;ethane
SMILESC=CC(=O)N1CC2CCNCC2C1.CC
InChIInChI=1S/C10H16N2O.C2H6/c1-2-10(13)12-6-8-3-4-11-5-9(8)7-12;1-2/h2,8-9,11H,1,3-7H2;1-2H3
InChIKeyLKBIJLUQUHENTL-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.27
Rot. Bonds1

About 1-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)prop-2-en-1-one;ethane

1-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)prop-2-en-1-one;ethane (PubChem CID 176701585) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)prop-2-en-1-one;ethane.

Molecular Properties

Compound Name1-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)prop-2-en-1-one;ethane
PubChem CID176701585
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name1-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)prop-2-en-1-one;ethane
SMILESC=CC(=O)N1CC2CCNCC2C1.CC
InChIInChI=1S/C10H16N2O.C2H6/c1-2-10(13)12-6-8-3-4-11-5-9(8)7-12;1-2/h2,8-9,11H,1,3-7H2;1-2H3
InChIKeyLKBIJLUQUHENTL-UHFFFAOYSA-N
XLogP1.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one
CID 130577913
1-(3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one
CID 127014556
1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)prop-2-en-1-one
CID 102680318
ethane;N-pyrrolidin-3-ylprop-2-enamide
CID 145096848
1-(9-propan-2-yl-3-azabicyclo[3.3.1]nonan-3-yl)prop-2-en-1-one
CID 177272464
1-(4-azatricyclo[5.2.1.02,6]decan-4-yl)prop-2-en-1-one
CID 130754641
1-(3-aminoazetidin-1-yl)prop-2-en-1-one;ethane;molecular hydrogen
CID 144771107
tert-butyl (3aS,8aR)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine-2-carboxylate
CID 71306003
1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl-(3-methyl-1,2-oxazol-5-yl)methanone
CID 68604049
3-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-2,2-dimethylpropanoic acid
CID 175558595
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride
CID 119032040
1-(3-hydroxy-4-methylpyrrolidin-1-yl)prop-2-en-1-one
CID 127008920

Frequently Asked Questions

What is the IUPAC name of 1-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)prop-2-en-1-one;ethane?
The IUPAC name of 1-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)prop-2-en-1-one;ethane (CID 176701585) is 1-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)prop-2-en-1-one;ethane.
What is the SMILES notation for 1-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)prop-2-en-1-one;ethane?
The canonical SMILES for 1-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)prop-2-en-1-one;ethane is C=CC(=O)N1CC2CCNCC2C1.CC.
What is the InChIKey of 1-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)prop-2-en-1-one;ethane?
The InChIKey is LKBIJLUQUHENTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O.C2H6/c1-2-10(13)12-6-8-3-4-11-5-9(8)7-12;1-2/h2,8-9,11H,1,3-7H2;1-2H3.
What are the key properties of 1-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)prop-2-en-1-one;ethane?
1-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)prop-2-en-1-one;ethane has a molecular weight of 210.32 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)prop-2-en-1-one;ethane is sourced from PubChem (CID 176701585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).