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

C7H9NO — CID 12013022

IUPAC2-ethyl-2-azabicyclo[2.2.0]hex-5-en-3-one
SMILESCCN1C(=O)C2C=CC21
InChIInChI=1S/C7H9NO/c1-2-8-6-4-3-5(6)7(8)9/h3-6H,2H2,1H3
InChIKeyIHCCXBRRNXYSQT-UHFFFAOYSA-N
MW123.15 g/mol
LogP0.40
Rot. Bonds1

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

2-ethyl-2-azabicyclo[2.2.0]hex-5-en-3-one (PubChem CID 12013022) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 2-ethyl-2-azabicyclo[2.2.0]hex-5-en-3-one.

Molecular Properties

Compound Name2-ethyl-2-azabicyclo[2.2.0]hex-5-en-3-one
PubChem CID12013022
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name2-ethyl-2-azabicyclo[2.2.0]hex-5-en-3-one
SMILESCCN1C(=O)C2C=CC21
InChIInChI=1S/C7H9NO/c1-2-8-6-4-3-5(6)7(8)9/h3-6H,2H2,1H3
InChIKeyIHCCXBRRNXYSQT-UHFFFAOYSA-N
XLogP0.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

rac-(1R,4S)-2-azabicyclo(2.2.0)hex-5-en-3-one
CID 55284444
5-Isopropyl-5-azabicyclo(2.2.0)hex-2-ene-6-one
CID 542874
5-Azabicyclo[2.2.0]hex-2-en-6-one
CID 542871
tert-butyl (1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
CID 10512045
2-(2-Methylpropyl)-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 12013025
2-Butyl-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 12955719
Tert-butyl 3-oxo-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
CID 85166909
tert-butyl (1R,4S)-3-oxo-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
CID 130985591
(4R)-1-tert-butyl-4-[(E)-prop-1-enyl]azetidin-2-one
CID 134892673
4-Ethenyl-1-methylazetidin-2-one
CID 298599
5-Methyl-6-keto-bicyclo(2.2.0)-5-aza-hex-2-ene
CID 542901
5-(2-Cyanoethyl)-6-keto-5-azabicyclo[2.2.0]hex-2-ene
CID 542921

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-azabicyclo[2.2.0]hex-5-en-3-one?
The IUPAC name of 2-ethyl-2-azabicyclo[2.2.0]hex-5-en-3-one (CID 12013022) is 2-ethyl-2-azabicyclo[2.2.0]hex-5-en-3-one.
What is the SMILES notation for 2-ethyl-2-azabicyclo[2.2.0]hex-5-en-3-one?
The canonical SMILES for 2-ethyl-2-azabicyclo[2.2.0]hex-5-en-3-one is CCN1C(=O)C2C=CC21.
What is the InChIKey of 2-ethyl-2-azabicyclo[2.2.0]hex-5-en-3-one?
The InChIKey is IHCCXBRRNXYSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c1-2-8-6-4-3-5(6)7(8)9/h3-6H,2H2,1H3.
What are the key properties of 2-ethyl-2-azabicyclo[2.2.0]hex-5-en-3-one?
2-ethyl-2-azabicyclo[2.2.0]hex-5-en-3-one has a molecular weight of 123.15 g/mol, XLogP of 0.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-azabicyclo[2.2.0]hex-5-en-3-one is sourced from PubChem (CID 12013022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).