3-(8-oxo-7-bicyclo[4.2.0]octa-1,3,5-trienyl)propanenitrile

C11H9NO — CID 130030624

IUPAC3-(8-oxo-7-bicyclo[4.2.0]octa-1,3,5-trienyl)propanenitrile
SMILESN#CCCC1C(=O)c2ccccc21
InChIInChI=1S/C11H9NO/c12-7-3-6-10-8-4-1-2-5-9(8)11(10)13/h1-2,4-5,10H,3,6H2
InChIKeyMSIQXQXNSFTOKG-UHFFFAOYSA-N
MW171.20 g/mol
LogP2.27
Rot. Bonds2

About 3-(8-oxo-7-bicyclo[4.2.0]octa-1,3,5-trienyl)propanenitrile

3-(8-oxo-7-bicyclo[4.2.0]octa-1,3,5-trienyl)propanenitrile (PubChem CID 130030624) has the molecular formula C11H9NO and a molecular weight of 171.20 g/mol. Its IUPAC name is 3-(8-oxo-7-bicyclo[4.2.0]octa-1,3,5-trienyl)propanenitrile.

Molecular Properties

Compound Name3-(8-oxo-7-bicyclo[4.2.0]octa-1,3,5-trienyl)propanenitrile
PubChem CID130030624
Molecular FormulaC11H9NO
Molecular Weight171.20 g/mol
Exact Mass171.07
IUPAC Name3-(8-oxo-7-bicyclo[4.2.0]octa-1,3,5-trienyl)propanenitrile
SMILESN#CCCC1C(=O)c2ccccc21
InChIInChI=1S/C11H9NO/c12-7-3-6-10-8-4-1-2-5-9(8)11(10)13/h1-2,4-5,10H,3,6H2
InChIKeyMSIQXQXNSFTOKG-UHFFFAOYSA-N
XLogP2.27
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(8-oxo-7-bicyclo[4.2.0]octa-1,3,5-trienyl)propanenitrile?
The IUPAC name of 3-(8-oxo-7-bicyclo[4.2.0]octa-1,3,5-trienyl)propanenitrile (CID 130030624) is 3-(8-oxo-7-bicyclo[4.2.0]octa-1,3,5-trienyl)propanenitrile.
What is the SMILES notation for 3-(8-oxo-7-bicyclo[4.2.0]octa-1,3,5-trienyl)propanenitrile?
The canonical SMILES for 3-(8-oxo-7-bicyclo[4.2.0]octa-1,3,5-trienyl)propanenitrile is N#CCCC1C(=O)c2ccccc21.
What is the InChIKey of 3-(8-oxo-7-bicyclo[4.2.0]octa-1,3,5-trienyl)propanenitrile?
The InChIKey is MSIQXQXNSFTOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO/c12-7-3-6-10-8-4-1-2-5-9(8)11(10)13/h1-2,4-5,10H,3,6H2.
What are the key properties of 3-(8-oxo-7-bicyclo[4.2.0]octa-1,3,5-trienyl)propanenitrile?
3-(8-oxo-7-bicyclo[4.2.0]octa-1,3,5-trienyl)propanenitrile has a molecular weight of 171.20 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-oxo-7-bicyclo[4.2.0]octa-1,3,5-trienyl)propanenitrile is sourced from PubChem (CID 130030624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).