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

C9H13NO — CID 12955719

IUPAC2-butyl-2-azabicyclo[2.2.0]hex-5-en-3-one
SMILESCCCCN1C(=O)C2C=CC21
InChIInChI=1S/C9H13NO/c1-2-3-6-10-8-5-4-7(8)9(10)11/h4-5,7-8H,2-3,6H2,1H3
InChIKeyFBYPHMGJAJKRHT-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.18
Rot. Bonds3

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

2-butyl-2-azabicyclo[2.2.0]hex-5-en-3-one (PubChem CID 12955719) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 2-butyl-2-azabicyclo[2.2.0]hex-5-en-3-one.

Molecular Properties

Compound Name2-butyl-2-azabicyclo[2.2.0]hex-5-en-3-one
PubChem CID12955719
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name2-butyl-2-azabicyclo[2.2.0]hex-5-en-3-one
SMILESCCCCN1C(=O)C2C=CC21
InChIInChI=1S/C9H13NO/c1-2-3-6-10-8-5-4-7(8)9(10)11/h4-5,7-8H,2-3,6H2,1H3
InChIKeyFBYPHMGJAJKRHT-UHFFFAOYSA-N
XLogP1.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.18
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
(3S,4S)-1,4-dimethyl-3-prop-2-enylazetidin-2-one
CID 11286503
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-Ethyl-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 12013022
2-(2-Methylpropyl)-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 12013025
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
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-butyl-2-azabicyclo[2.2.0]hex-5-en-3-one?
The IUPAC name of 2-butyl-2-azabicyclo[2.2.0]hex-5-en-3-one (CID 12955719) is 2-butyl-2-azabicyclo[2.2.0]hex-5-en-3-one.
What is the SMILES notation for 2-butyl-2-azabicyclo[2.2.0]hex-5-en-3-one?
The canonical SMILES for 2-butyl-2-azabicyclo[2.2.0]hex-5-en-3-one is CCCCN1C(=O)C2C=CC21.
What is the InChIKey of 2-butyl-2-azabicyclo[2.2.0]hex-5-en-3-one?
The InChIKey is FBYPHMGJAJKRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-2-3-6-10-8-5-4-7(8)9(10)11/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of 2-butyl-2-azabicyclo[2.2.0]hex-5-en-3-one?
2-butyl-2-azabicyclo[2.2.0]hex-5-en-3-one has a molecular weight of 151.21 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-azabicyclo[2.2.0]hex-5-en-3-one is sourced from PubChem (CID 12955719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).