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

C5H5NO — CID 542871

IUPAC2-azabicyclo[2.2.0]hex-5-en-3-one
SMILESO=C1NC2C=CC12
InChIInChI=1S/C5H5NO/c7-5-3-1-2-4(3)6-5/h1-4H,(H,6,7)
InChIKeyKPCCPWBBOMBLEC-UHFFFAOYSA-N
MW95.10 g/mol
LogP-0.33
Rot. Bonds

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

2-azabicyclo[2.2.0]hex-5-en-3-one (PubChem CID 542871) has the molecular formula C5H5NO and a molecular weight of 95.10 g/mol. Its IUPAC name is 2-azabicyclo[2.2.0]hex-5-en-3-one.

Molecular Properties

Compound Name2-azabicyclo[2.2.0]hex-5-en-3-one
PubChem CID542871
Molecular FormulaC5H5NO
Molecular Weight95.10 g/mol
Exact Mass95.04
IUPAC Name2-azabicyclo[2.2.0]hex-5-en-3-one
SMILESO=C1NC2C=CC12
InChIInChI=1S/C5H5NO/c7-5-3-1-2-4(3)6-5/h1-4H,(H,6,7)
InChIKeyKPCCPWBBOMBLEC-UHFFFAOYSA-N
XLogP-0.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50095.10
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
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
6-Azabicyclo(3.2.0)hept-3-en-7-one
CID 6454737
(1R,6S)-7-azabicyclo[4.2.0]oct-4-en-8-one
CID 11622333
rac-(1R,6S)-7-azabicyclo[4.2.0]oct-4-en-8-one
CID 171921234
5-Isopropyl-5-azabicyclo(2.2.0)hex-2-ene-6-one
CID 542874
(+/-)-6-Azabicyclo [3.2.0]hept-3-en-7-one
CID 10176112
7-Azabicyclo[4.2.0]oct-4-en-8-one
CID 10197678
(1S,6R)-7-azabicyclo[4.2.0]oct-4-en-8-one
CID 11571797
(1S,5R)-6-azabicyclo[3.2.0]hept-3-en-7-one
CID 21573459
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
2-Butyl-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 12955719

Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.2.0]hex-5-en-3-one?
The IUPAC name of 2-azabicyclo[2.2.0]hex-5-en-3-one (CID 542871) is 2-azabicyclo[2.2.0]hex-5-en-3-one.
What is the SMILES notation for 2-azabicyclo[2.2.0]hex-5-en-3-one?
The canonical SMILES for 2-azabicyclo[2.2.0]hex-5-en-3-one is O=C1NC2C=CC12.
What is the InChIKey of 2-azabicyclo[2.2.0]hex-5-en-3-one?
The InChIKey is KPCCPWBBOMBLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO/c7-5-3-1-2-4(3)6-5/h1-4H,(H,6,7).
What are the key properties of 2-azabicyclo[2.2.0]hex-5-en-3-one?
2-azabicyclo[2.2.0]hex-5-en-3-one has a molecular weight of 95.10 g/mol, XLogP of -0.33, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.2.0]hex-5-en-3-one is sourced from PubChem (CID 542871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).