2-phenylbut-3-enenitrile

C10H9N — CID 14767509

IUPAC2-phenylbut-3-enenitrile
SMILESC=CC(C#N)c1ccccc1
InChIInChI=1S/C10H9N/c1-2-9(8-11)10-6-4-3-5-7-10/h2-7,9H,1H2
InChIKeyURFKATXMVVHHEY-UHFFFAOYSA-N
MW143.19 g/mol
LogP2.48
Rot. Bonds2

About 2-phenylbut-3-enenitrile

2-phenylbut-3-enenitrile (PubChem CID 14767509) has the molecular formula C10H9N and a molecular weight of 143.19 g/mol. Its IUPAC name is 2-phenylbut-3-enenitrile.

Molecular Properties

Compound Name2-phenylbut-3-enenitrile
PubChem CID14767509
Molecular FormulaC10H9N
Molecular Weight143.19 g/mol
Exact Mass143.07
IUPAC Name2-phenylbut-3-enenitrile
SMILESC=CC(C#N)c1ccccc1
InChIInChI=1S/C10H9N/c1-2-9(8-11)10-6-4-3-5-7-10/h2-7,9H,1H2
InChIKeyURFKATXMVVHHEY-UHFFFAOYSA-N
XLogP2.48
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 52.48
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-phenylbut-3-enenitrile?
The IUPAC name of 2-phenylbut-3-enenitrile (CID 14767509) is 2-phenylbut-3-enenitrile.
What is the SMILES notation for 2-phenylbut-3-enenitrile?
The canonical SMILES for 2-phenylbut-3-enenitrile is C=CC(C#N)c1ccccc1.
What is the InChIKey of 2-phenylbut-3-enenitrile?
The InChIKey is URFKATXMVVHHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N/c1-2-9(8-11)10-6-4-3-5-7-10/h2-7,9H,1H2.
What are the key properties of 2-phenylbut-3-enenitrile?
2-phenylbut-3-enenitrile has a molecular weight of 143.19 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylbut-3-enenitrile is sourced from PubChem (CID 14767509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).