2-propan-2-yl-2-azabicyclo[2.2.0]hex-5-en-3-one

C8H11NO — CID 542874

IUPAC2-propan-2-yl-2-azabicyclo[2.2.0]hex-5-en-3-one
SMILESCC(C)N1C(=O)C2C=CC21
InChIInChI=1S/C8H11NO/c1-5(2)9-7-4-3-6(7)8(9)10/h3-7H,1-2H3
InChIKeyXSKYBQAEEJMMIB-UHFFFAOYSA-N
MW137.18 g/mol
LogP0.79
Rot. Bonds1

About 2-propan-2-yl-2-azabicyclo[2.2.0]hex-5-en-3-one

2-propan-2-yl-2-azabicyclo[2.2.0]hex-5-en-3-one (PubChem CID 542874) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 2-propan-2-yl-2-azabicyclo[2.2.0]hex-5-en-3-one.

Molecular Properties

Compound Name2-propan-2-yl-2-azabicyclo[2.2.0]hex-5-en-3-one
PubChem CID542874
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name2-propan-2-yl-2-azabicyclo[2.2.0]hex-5-en-3-one
SMILESCC(C)N1C(=O)C2C=CC21
InChIInChI=1S/C8H11NO/c1-5(2)9-7-4-3-6(7)8(9)10/h3-7H,1-2H3
InChIKeyXSKYBQAEEJMMIB-UHFFFAOYSA-N
XLogP0.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-propan-2-yl-2-azabicyclo[2.2.0]hex-5-en-3-one?
The IUPAC name of 2-propan-2-yl-2-azabicyclo[2.2.0]hex-5-en-3-one (CID 542874) is 2-propan-2-yl-2-azabicyclo[2.2.0]hex-5-en-3-one.
What is the SMILES notation for 2-propan-2-yl-2-azabicyclo[2.2.0]hex-5-en-3-one?
The canonical SMILES for 2-propan-2-yl-2-azabicyclo[2.2.0]hex-5-en-3-one is CC(C)N1C(=O)C2C=CC21.
What is the InChIKey of 2-propan-2-yl-2-azabicyclo[2.2.0]hex-5-en-3-one?
The InChIKey is XSKYBQAEEJMMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-5(2)9-7-4-3-6(7)8(9)10/h3-7H,1-2H3.
What are the key properties of 2-propan-2-yl-2-azabicyclo[2.2.0]hex-5-en-3-one?
2-propan-2-yl-2-azabicyclo[2.2.0]hex-5-en-3-one has a molecular weight of 137.18 g/mol, XLogP of 0.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-2-azabicyclo[2.2.0]hex-5-en-3-one is sourced from PubChem (CID 542874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).