2-ethenyl-2-azabicyclo[2.2.0]hex-5-en-3-one

C7H7NO — CID 45087084

IUPAC2-ethenyl-2-azabicyclo[2.2.0]hex-5-en-3-one
SMILESC=CN1C(=O)C2C=CC21
InChIInChI=1S/C7H7NO/c1-2-8-6-4-3-5(6)7(8)9/h2-6H,1H2
InChIKeyJVQPCDUDYDAIKD-UHFFFAOYSA-N
MW121.14 g/mol
LogP0.53
Rot. Bonds1

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

2-ethenyl-2-azabicyclo[2.2.0]hex-5-en-3-one (PubChem CID 45087084) has the molecular formula C7H7NO and a molecular weight of 121.14 g/mol. Its IUPAC name is 2-ethenyl-2-azabicyclo[2.2.0]hex-5-en-3-one.

Molecular Properties

Compound Name2-ethenyl-2-azabicyclo[2.2.0]hex-5-en-3-one
PubChem CID45087084
Molecular FormulaC7H7NO
Molecular Weight121.14 g/mol
Exact Mass121.05
IUPAC Name2-ethenyl-2-azabicyclo[2.2.0]hex-5-en-3-one
SMILESC=CN1C(=O)C2C=CC21
InChIInChI=1S/C7H7NO/c1-2-8-6-4-3-5(6)7(8)9/h2-6H,1H2
InChIKeyJVQPCDUDYDAIKD-UHFFFAOYSA-N
XLogP0.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 50.53
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-ethenyl-2-azabicyclo[2.2.0]hex-5-en-3-one?
The IUPAC name of 2-ethenyl-2-azabicyclo[2.2.0]hex-5-en-3-one (CID 45087084) is 2-ethenyl-2-azabicyclo[2.2.0]hex-5-en-3-one.
What is the SMILES notation for 2-ethenyl-2-azabicyclo[2.2.0]hex-5-en-3-one?
The canonical SMILES for 2-ethenyl-2-azabicyclo[2.2.0]hex-5-en-3-one is C=CN1C(=O)C2C=CC21.
What is the InChIKey of 2-ethenyl-2-azabicyclo[2.2.0]hex-5-en-3-one?
The InChIKey is JVQPCDUDYDAIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO/c1-2-8-6-4-3-5(6)7(8)9/h2-6H,1H2.
What are the key properties of 2-ethenyl-2-azabicyclo[2.2.0]hex-5-en-3-one?
2-ethenyl-2-azabicyclo[2.2.0]hex-5-en-3-one has a molecular weight of 121.14 g/mol, XLogP of 0.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-2-azabicyclo[2.2.0]hex-5-en-3-one is sourced from PubChem (CID 45087084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).