ethene;3-(4-oxo-1-bicyclo[4.1.0]heptanyl)benzonitrile

C16H17NO — CID 69141911

IUPACethene;3-(4-oxo-1-bicyclo[4.1.0]heptanyl)benzonitrile
SMILESC=C.N#Cc1cccc(C23CCC(=O)CC2C3)c1
InChIInChI=1S/C14H13NO.C2H4/c15-9-10-2-1-3-11(6-10)14-5-4-13(16)7-12(14)8-14;1-2/h1-3,6,12H,4-5,7-8H2;1-2H2
InChIKeyWLULDHBOMJHRKF-UHFFFAOYSA-N
MW239.32 g/mol
LogP3.37
Rot. Bonds1

About ethene;3-(4-oxo-1-bicyclo[4.1.0]heptanyl)benzonitrile

ethene;3-(4-oxo-1-bicyclo[4.1.0]heptanyl)benzonitrile (PubChem CID 69141911) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is ethene;3-(4-oxo-1-bicyclo[4.1.0]heptanyl)benzonitrile.

Molecular Properties

Compound Nameethene;3-(4-oxo-1-bicyclo[4.1.0]heptanyl)benzonitrile
PubChem CID69141911
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Nameethene;3-(4-oxo-1-bicyclo[4.1.0]heptanyl)benzonitrile
SMILESC=C.N#Cc1cccc(C23CCC(=O)CC2C3)c1
InChIInChI=1S/C14H13NO.C2H4/c15-9-10-2-1-3-11(6-10)14-5-4-13(16)7-12(14)8-14;1-2/h1-3,6,12H,4-5,7-8H2;1-2H2
InChIKeyWLULDHBOMJHRKF-UHFFFAOYSA-N
XLogP3.37
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethene;3-(4-oxo-1-bicyclo[4.1.0]heptanyl)benzonitrile?
The IUPAC name of ethene;3-(4-oxo-1-bicyclo[4.1.0]heptanyl)benzonitrile (CID 69141911) is ethene;3-(4-oxo-1-bicyclo[4.1.0]heptanyl)benzonitrile.
What is the SMILES notation for ethene;3-(4-oxo-1-bicyclo[4.1.0]heptanyl)benzonitrile?
The canonical SMILES for ethene;3-(4-oxo-1-bicyclo[4.1.0]heptanyl)benzonitrile is C=C.N#Cc1cccc(C23CCC(=O)CC2C3)c1.
What is the InChIKey of ethene;3-(4-oxo-1-bicyclo[4.1.0]heptanyl)benzonitrile?
The InChIKey is WLULDHBOMJHRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO.C2H4/c15-9-10-2-1-3-11(6-10)14-5-4-13(16)7-12(14)8-14;1-2/h1-3,6,12H,4-5,7-8H2;1-2H2.
What are the key properties of ethene;3-(4-oxo-1-bicyclo[4.1.0]heptanyl)benzonitrile?
ethene;3-(4-oxo-1-bicyclo[4.1.0]heptanyl)benzonitrile has a molecular weight of 239.32 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;3-(4-oxo-1-bicyclo[4.1.0]heptanyl)benzonitrile is sourced from PubChem (CID 69141911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).