4-[4-[(E)-prop-1-enyl]cyclohexyl]benzonitrile

C16H19N — CID 15606765

IUPAC4-[4-[(E)-prop-1-enyl]cyclohexyl]benzonitrile
SMILESC/C=C/C1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C16H19N/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(12-17)7-11-16/h2-3,6-7,10-11,13,15H,4-5,8-9H2,1H3/b3-2+
InChIKeyWFVBLRKVRNUULX-NSCUHMNNSA-N
MW225.34 g/mol
LogP4.41
Rot. Bonds2

About 4-[4-[(E)-prop-1-enyl]cyclohexyl]benzonitrile

4-[4-[(E)-prop-1-enyl]cyclohexyl]benzonitrile (PubChem CID 15606765) has the molecular formula C16H19N and a molecular weight of 225.34 g/mol. Its IUPAC name is 4-[4-[(E)-prop-1-enyl]cyclohexyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(E)-prop-1-enyl]cyclohexyl]benzonitrile
PubChem CID15606765
Molecular FormulaC16H19N
Molecular Weight225.34 g/mol
Exact Mass225.15
IUPAC Name4-[4-[(E)-prop-1-enyl]cyclohexyl]benzonitrile
SMILESC/C=C/C1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C16H19N/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(12-17)7-11-16/h2-3,6-7,10-11,13,15H,4-5,8-9H2,1H3/b3-2+
InChIKeyWFVBLRKVRNUULX-NSCUHMNNSA-N
XLogP4.41
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-[4-[(E)-prop-1-enyl]cyclohexyl]benzonitrile?
The IUPAC name of 4-[4-[(E)-prop-1-enyl]cyclohexyl]benzonitrile (CID 15606765) is 4-[4-[(E)-prop-1-enyl]cyclohexyl]benzonitrile.
What is the SMILES notation for 4-[4-[(E)-prop-1-enyl]cyclohexyl]benzonitrile?
The canonical SMILES for 4-[4-[(E)-prop-1-enyl]cyclohexyl]benzonitrile is C/C=C/C1CCC(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[4-[(E)-prop-1-enyl]cyclohexyl]benzonitrile?
The InChIKey is WFVBLRKVRNUULX-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H19N/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(12-17)7-11-16/h2-3,6-7,10-11,13,15H,4-5,8-9H2,1H3/b3-2+.
What are the key properties of 4-[4-[(E)-prop-1-enyl]cyclohexyl]benzonitrile?
4-[4-[(E)-prop-1-enyl]cyclohexyl]benzonitrile has a molecular weight of 225.34 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-prop-1-enyl]cyclohexyl]benzonitrile is sourced from PubChem (CID 15606765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).