2-(4-prop-2-enylphenyl)propanenitrile

C12H13N — CID 70598222

IUPAC2-(4-prop-2-enylphenyl)propanenitrile
SMILESC=CCc1ccc(C(C)C#N)cc1
InChIInChI=1S/C12H13N/c1-3-4-11-5-7-12(8-6-11)10(2)9-13/h3,5-8,10H,1,4H2,2H3
InChIKeyYYDSBJMPAZTXKO-UHFFFAOYSA-N
MW171.24 g/mol
LogP3.04
Rot. Bonds3

About 2-(4-prop-2-enylphenyl)propanenitrile

2-(4-prop-2-enylphenyl)propanenitrile (PubChem CID 70598222) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-(4-prop-2-enylphenyl)propanenitrile.

Molecular Properties

Compound Name2-(4-prop-2-enylphenyl)propanenitrile
PubChem CID70598222
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name2-(4-prop-2-enylphenyl)propanenitrile
SMILESC=CCc1ccc(C(C)C#N)cc1
InChIInChI=1S/C12H13N/c1-3-4-11-5-7-12(8-6-11)10(2)9-13/h3,5-8,10H,1,4H2,2H3
InChIKeyYYDSBJMPAZTXKO-UHFFFAOYSA-N
XLogP3.04
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 53.04
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 2-(4-prop-2-enylphenyl)propanenitrile?
The IUPAC name of 2-(4-prop-2-enylphenyl)propanenitrile (CID 70598222) is 2-(4-prop-2-enylphenyl)propanenitrile.
What is the SMILES notation for 2-(4-prop-2-enylphenyl)propanenitrile?
The canonical SMILES for 2-(4-prop-2-enylphenyl)propanenitrile is C=CCc1ccc(C(C)C#N)cc1.
What is the InChIKey of 2-(4-prop-2-enylphenyl)propanenitrile?
The InChIKey is YYDSBJMPAZTXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N/c1-3-4-11-5-7-12(8-6-11)10(2)9-13/h3,5-8,10H,1,4H2,2H3.
What are the key properties of 2-(4-prop-2-enylphenyl)propanenitrile?
2-(4-prop-2-enylphenyl)propanenitrile has a molecular weight of 171.24 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-prop-2-enylphenyl)propanenitrile is sourced from PubChem (CID 70598222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).