2-[(E)-3-phenylprop-2-enylidene]propanedinitrile

C12H8N2 — CID 5354612

IUPAC2-[(E)-3-phenylprop-2-enylidene]propanedinitrile
SMILESN#CC(C#N)=C/C=C/c1ccccc1
InChIInChI=1S/C12H8N2/c13-9-12(10-14)8-4-7-11-5-2-1-3-6-11/h1-8H/b7-4+
InChIKeyBQOCYDLOAKZPQE-QPJJXVBHSA-N
MW180.21 g/mol
LogP2.67
Rot. Bonds2

About 2-[(E)-3-phenylprop-2-enylidene]propanedinitrile

2-[(E)-3-phenylprop-2-enylidene]propanedinitrile (PubChem CID 5354612) has the molecular formula C12H8N2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 2-[(E)-3-phenylprop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(E)-3-phenylprop-2-enylidene]propanedinitrile
PubChem CID5354612
Molecular FormulaC12H8N2
Molecular Weight180.21 g/mol
Exact Mass180.07
IUPAC Name2-[(E)-3-phenylprop-2-enylidene]propanedinitrile
SMILESN#CC(C#N)=C/C=C/c1ccccc1
InChIInChI=1S/C12H8N2/c13-9-12(10-14)8-4-7-11-5-2-1-3-6-11/h1-8H/b7-4+
InChIKeyBQOCYDLOAKZPQE-QPJJXVBHSA-N
XLogP2.67
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-phenylprop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[(E)-3-phenylprop-2-enylidene]propanedinitrile (CID 5354612) is 2-[(E)-3-phenylprop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[(E)-3-phenylprop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[(E)-3-phenylprop-2-enylidene]propanedinitrile is N#CC(C#N)=C/C=C/c1ccccc1.
What is the InChIKey of 2-[(E)-3-phenylprop-2-enylidene]propanedinitrile?
The InChIKey is BQOCYDLOAKZPQE-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H8N2/c13-9-12(10-14)8-4-7-11-5-2-1-3-6-11/h1-8H/b7-4+.
What are the key properties of 2-[(E)-3-phenylprop-2-enylidene]propanedinitrile?
2-[(E)-3-phenylprop-2-enylidene]propanedinitrile has a molecular weight of 180.21 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-phenylprop-2-enylidene]propanedinitrile is sourced from PubChem (CID 5354612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).