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

C16H19N — CID 19380392

IUPAC4-[1-[(E)-prop-1-enyl]cyclohexyl]benzonitrile
SMILESC/C=C/C1(c2ccc(C#N)cc2)CCCCC1
InChIInChI=1S/C16H19N/c1-2-10-16(11-4-3-5-12-16)15-8-6-14(13-17)7-9-15/h2,6-10H,3-5,11-12H2,1H3/b10-2+
InChIKeyDSAOVGQOPODYTC-WTDSWWLTSA-N
MW225.34 g/mol
LogP4.34
Rot. Bonds2

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

4-[1-[(E)-prop-1-enyl]cyclohexyl]benzonitrile (PubChem CID 19380392) has the molecular formula C16H19N and a molecular weight of 225.34 g/mol. Its IUPAC name is 4-[1-[(E)-prop-1-enyl]cyclohexyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[(E)-prop-1-enyl]cyclohexyl]benzonitrile
PubChem CID19380392
Molecular FormulaC16H19N
Molecular Weight225.34 g/mol
Exact Mass225.15
IUPAC Name4-[1-[(E)-prop-1-enyl]cyclohexyl]benzonitrile
SMILESC/C=C/C1(c2ccc(C#N)cc2)CCCCC1
InChIInChI=1S/C16H19N/c1-2-10-16(11-4-3-5-12-16)15-8-6-14(13-17)7-9-15/h2,6-10H,3-5,11-12H2,1H3/b10-2+
InChIKeyDSAOVGQOPODYTC-WTDSWWLTSA-N
XLogP4.34
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 ≤ 54.34
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-[1-[(E)-prop-1-enyl]cyclohexyl]benzonitrile?
The IUPAC name of 4-[1-[(E)-prop-1-enyl]cyclohexyl]benzonitrile (CID 19380392) is 4-[1-[(E)-prop-1-enyl]cyclohexyl]benzonitrile.
What is the SMILES notation for 4-[1-[(E)-prop-1-enyl]cyclohexyl]benzonitrile?
The canonical SMILES for 4-[1-[(E)-prop-1-enyl]cyclohexyl]benzonitrile is C/C=C/C1(c2ccc(C#N)cc2)CCCCC1.
What is the InChIKey of 4-[1-[(E)-prop-1-enyl]cyclohexyl]benzonitrile?
The InChIKey is DSAOVGQOPODYTC-WTDSWWLTSA-N. The full InChI is InChI=1S/C16H19N/c1-2-10-16(11-4-3-5-12-16)15-8-6-14(13-17)7-9-15/h2,6-10H,3-5,11-12H2,1H3/b10-2+.
What are the key properties of 4-[1-[(E)-prop-1-enyl]cyclohexyl]benzonitrile?
4-[1-[(E)-prop-1-enyl]cyclohexyl]benzonitrile has a molecular weight of 225.34 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(E)-prop-1-enyl]cyclohexyl]benzonitrile is sourced from PubChem (CID 19380392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).