3-(3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl)propanenitrile

C8H8N2O — CID 542921

IUPAC3-(3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl)propanenitrile
SMILESN#CCCN1C(=O)C2C=CC21
InChIInChI=1S/C8H8N2O/c9-4-1-5-10-7-3-2-6(7)8(10)11/h2-3,6-7H,1,5H2
InChIKeyIOHVCFOEVKMJKO-UHFFFAOYSA-N
MW148.16 g/mol
LogP0.30
Rot. Bonds2

About 3-(3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl)propanenitrile

3-(3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl)propanenitrile (PubChem CID 542921) has the molecular formula C8H8N2O and a molecular weight of 148.16 g/mol. Its IUPAC name is 3-(3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl)propanenitrile.

Molecular Properties

Compound Name3-(3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl)propanenitrile
PubChem CID542921
Molecular FormulaC8H8N2O
Molecular Weight148.16 g/mol
Exact Mass148.06
IUPAC Name3-(3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl)propanenitrile
SMILESN#CCCN1C(=O)C2C=CC21
InChIInChI=1S/C8H8N2O/c9-4-1-5-10-7-3-2-6(7)8(10)11/h2-3,6-7H,1,5H2
InChIKeyIOHVCFOEVKMJKO-UHFFFAOYSA-N
XLogP0.30
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Isopropyl-5-azabicyclo(2.2.0)hex-2-ene-6-one
CID 542874
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
5-Methyl-6-keto-bicyclo(2.2.0)-5-aza-hex-2-ene
CID 542901
2-Propyl-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 14489644
(1S,4R)-2-propyl-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 11286494
(1S,4R)-2-methyl-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 11815836
(1R,4S)-2-methyl-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 12211603
(1R,4S)-2-butyl-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 12955720
2-(Methoxymethyl)-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 14787166
CID 45087084
CID 45087084

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl)propanenitrile?
The IUPAC name of 3-(3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl)propanenitrile (CID 542921) is 3-(3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl)propanenitrile.
What is the SMILES notation for 3-(3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl)propanenitrile?
The canonical SMILES for 3-(3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl)propanenitrile is N#CCCN1C(=O)C2C=CC21.
What is the InChIKey of 3-(3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl)propanenitrile?
The InChIKey is IOHVCFOEVKMJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O/c9-4-1-5-10-7-3-2-6(7)8(10)11/h2-3,6-7H,1,5H2.
What are the key properties of 3-(3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl)propanenitrile?
3-(3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl)propanenitrile has a molecular weight of 148.16 g/mol, XLogP of 0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl)propanenitrile is sourced from PubChem (CID 542921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).