ethene;3-(4-oxo-1-phenylcyclohexyl)propanenitrile

C17H21NO — CID 68860940

IUPACethene;3-(4-oxo-1-phenylcyclohexyl)propanenitrile
SMILESC=C.N#CCCC1(c2ccccc2)CCC(=O)CC1
InChIInChI=1S/C15H17NO.C2H4/c16-12-4-9-15(10-7-14(17)8-11-15)13-5-2-1-3-6-13;1-2/h1-3,5-6H,4,7-11H2;1-2H2
InChIKeyXVPCKBSRIFMSRH-UHFFFAOYSA-N
MW255.36 g/mol
LogP4.17
Rot. Bonds3

About ethene;3-(4-oxo-1-phenylcyclohexyl)propanenitrile

ethene;3-(4-oxo-1-phenylcyclohexyl)propanenitrile (PubChem CID 68860940) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is ethene;3-(4-oxo-1-phenylcyclohexyl)propanenitrile.

Molecular Properties

Compound Nameethene;3-(4-oxo-1-phenylcyclohexyl)propanenitrile
PubChem CID68860940
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Nameethene;3-(4-oxo-1-phenylcyclohexyl)propanenitrile
SMILESC=C.N#CCCC1(c2ccccc2)CCC(=O)CC1
InChIInChI=1S/C15H17NO.C2H4/c16-12-4-9-15(10-7-14(17)8-11-15)13-5-2-1-3-6-13;1-2/h1-3,5-6H,4,7-11H2;1-2H2
InChIKeyXVPCKBSRIFMSRH-UHFFFAOYSA-N
XLogP4.17
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 54.17
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-phenylcyclohexyl)propanenitrile?
The IUPAC name of ethene;3-(4-oxo-1-phenylcyclohexyl)propanenitrile (CID 68860940) is ethene;3-(4-oxo-1-phenylcyclohexyl)propanenitrile.
What is the SMILES notation for ethene;3-(4-oxo-1-phenylcyclohexyl)propanenitrile?
The canonical SMILES for ethene;3-(4-oxo-1-phenylcyclohexyl)propanenitrile is C=C.N#CCCC1(c2ccccc2)CCC(=O)CC1.
What is the InChIKey of ethene;3-(4-oxo-1-phenylcyclohexyl)propanenitrile?
The InChIKey is XVPCKBSRIFMSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO.C2H4/c16-12-4-9-15(10-7-14(17)8-11-15)13-5-2-1-3-6-13;1-2/h1-3,5-6H,4,7-11H2;1-2H2.
What are the key properties of ethene;3-(4-oxo-1-phenylcyclohexyl)propanenitrile?
ethene;3-(4-oxo-1-phenylcyclohexyl)propanenitrile has a molecular weight of 255.36 g/mol, XLogP of 4.17, 3 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-phenylcyclohexyl)propanenitrile is sourced from PubChem (CID 68860940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).