6-(2-methylprop-2-enoyl)-6-azabicyclo[3.2.0]heptan-7-one

C10H13NO2 — CID 58165399

IUPAC6-(2-methylprop-2-enoyl)-6-azabicyclo[3.2.0]heptan-7-one
SMILESC=C(C)C(=O)N1C(=O)C2CCCC21
InChIInChI=1S/C10H13NO2/c1-6(2)9(12)11-8-5-3-4-7(8)10(11)13/h7-8H,1,3-5H2,2H3
InChIKeyLTOHYCJMUWCZBU-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.10
Rot. Bonds1

About 6-(2-methylprop-2-enoyl)-6-azabicyclo[3.2.0]heptan-7-one

6-(2-methylprop-2-enoyl)-6-azabicyclo[3.2.0]heptan-7-one (PubChem CID 58165399) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 6-(2-methylprop-2-enoyl)-6-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name6-(2-methylprop-2-enoyl)-6-azabicyclo[3.2.0]heptan-7-one
PubChem CID58165399
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name6-(2-methylprop-2-enoyl)-6-azabicyclo[3.2.0]heptan-7-one
SMILESC=C(C)C(=O)N1C(=O)C2CCCC21
InChIInChI=1S/C10H13NO2/c1-6(2)9(12)11-8-5-3-4-7(8)10(11)13/h7-8H,1,3-5H2,2H3
InChIKeyLTOHYCJMUWCZBU-UHFFFAOYSA-N
XLogP1.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-(2-methylprop-2-enoyl)-9-azabicyclo[6.2.0]decan-10-one;6-(2-methylprop-2-enoyl)-6-azabicyclo[3.2.0]heptan-7-one;8-(2-methylprop-2-enoyl)-8-azabicyclo[5.2.0]nonan-9-one;7-(2-methylprop-2-enoyl)-7-azabicyclo[4.2.0]octan-8-one;9-prop-2-enoyl-9-azabicyclo[6.2.0]decan-10-one;6-prop-2-enoyl-6-azabicyclo[3.2.0]heptan-7-one;8-prop-2-enoyl-8-azabicyclo[5.2.0]nonan-9-one;7-prop-2-enoyl-7-azabicyclo[4.2.0]octan-8-one
CID 159613285
[3-oxo-3-(9-oxo-8-azabicyclo[5.2.0]nonan-8-yl)propyl] 2-methylprop-2-enoate
CID 67963825
6-[(1S)-2,3,4-trimethylcyclobut-2-ene-1-carbonyl]-6-azabicyclo[3.2.0]heptan-7-one
CID 88869524
6-methyl-1-(2-methylprop-2-enoyl)piperidin-2-one
CID 58165448
5-hydroxy-1-(2-methylprop-2-enoyl)pyrrolidin-2-one
CID 58165513
2-(2-methylprop-2-enoyl)-5,6,7,8,9,10,11,11a-octahydro-3aH-cyclodeca[c]pyrrole-1,3,4-trione
CID 66678473
[1-oxo-1-(8-oxo-7-azabicyclo[4.2.0]octan-7-yl)propan-2-yl] 2,2-dimethylbutanoate
CID 67963872
1-(6-bicyclo[3.1.0]hexanyl)-2-methylprop-2-en-1-one
CID 115781074
2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]prop-2-enoic acid
CID 114512813
2-methyl-1-[(2S)-2-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 89291831
methylcyclobutane;2-methylprop-2-enoic acid
CID 68582164
(1,3-dioxo-3a,4,5,6,6a,7,8,9,9a,9b-decahydrobenzo[de]isoquinolin-2-yl) acetate
CID 22016494

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylprop-2-enoyl)-6-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of 6-(2-methylprop-2-enoyl)-6-azabicyclo[3.2.0]heptan-7-one (CID 58165399) is 6-(2-methylprop-2-enoyl)-6-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for 6-(2-methylprop-2-enoyl)-6-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for 6-(2-methylprop-2-enoyl)-6-azabicyclo[3.2.0]heptan-7-one is C=C(C)C(=O)N1C(=O)C2CCCC21.
What is the InChIKey of 6-(2-methylprop-2-enoyl)-6-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is LTOHYCJMUWCZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-6(2)9(12)11-8-5-3-4-7(8)10(11)13/h7-8H,1,3-5H2,2H3.
What are the key properties of 6-(2-methylprop-2-enoyl)-6-azabicyclo[3.2.0]heptan-7-one?
6-(2-methylprop-2-enoyl)-6-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 179.22 g/mol, XLogP of 1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylprop-2-enoyl)-6-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 58165399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).