2-[(E)-2-phenylprop-1-enyl]benzonitrile

C16H13N — CID 129304030

IUPAC2-[(E)-2-phenylprop-1-enyl]benzonitrile
SMILESC/C(=C\c1ccccc1C#N)c1ccccc1
InChIInChI=1S/C16H13N/c1-13(14-7-3-2-4-8-14)11-15-9-5-6-10-16(15)12-17/h2-11H,1H3/b13-11+
InChIKeyKQYPRAXHTDGUSX-ACCUITESSA-N
MW219.29 g/mol
LogP4.12
Rot. Bonds2

About 2-[(E)-2-phenylprop-1-enyl]benzonitrile

2-[(E)-2-phenylprop-1-enyl]benzonitrile (PubChem CID 129304030) has the molecular formula C16H13N and a molecular weight of 219.29 g/mol. Its IUPAC name is 2-[(E)-2-phenylprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name2-[(E)-2-phenylprop-1-enyl]benzonitrile
PubChem CID129304030
Molecular FormulaC16H13N
Molecular Weight219.29 g/mol
Exact Mass219.10
IUPAC Name2-[(E)-2-phenylprop-1-enyl]benzonitrile
SMILESC/C(=C\c1ccccc1C#N)c1ccccc1
InChIInChI=1S/C16H13N/c1-13(14-7-3-2-4-8-14)11-15-9-5-6-10-16(15)12-17/h2-11H,1H3/b13-11+
InChIKeyKQYPRAXHTDGUSX-ACCUITESSA-N
XLogP4.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-phenylprop-1-enyl]benzonitrile?
The IUPAC name of 2-[(E)-2-phenylprop-1-enyl]benzonitrile (CID 129304030) is 2-[(E)-2-phenylprop-1-enyl]benzonitrile.
What is the SMILES notation for 2-[(E)-2-phenylprop-1-enyl]benzonitrile?
The canonical SMILES for 2-[(E)-2-phenylprop-1-enyl]benzonitrile is C/C(=C\c1ccccc1C#N)c1ccccc1.
What is the InChIKey of 2-[(E)-2-phenylprop-1-enyl]benzonitrile?
The InChIKey is KQYPRAXHTDGUSX-ACCUITESSA-N. The full InChI is InChI=1S/C16H13N/c1-13(14-7-3-2-4-8-14)11-15-9-5-6-10-16(15)12-17/h2-11H,1H3/b13-11+.
What are the key properties of 2-[(E)-2-phenylprop-1-enyl]benzonitrile?
2-[(E)-2-phenylprop-1-enyl]benzonitrile has a molecular weight of 219.29 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-phenylprop-1-enyl]benzonitrile is sourced from PubChem (CID 129304030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).