2-[(E)-but-2-enyl]propanedinitrile

C7H8N2 — CID 131856890

IUPAC2-[(E)-but-2-enyl]propanedinitrile
SMILESC/C=C/CC(C#N)C#N
InChIInChI=1S/C7H8N2/c1-2-3-4-7(5-8)6-9/h2-3,7H,4H2,1H3/b3-2+
InChIKeyYRUKTKLDVKBXAZ-NSCUHMNNSA-N
MW120.15 g/mol
LogP1.62
Rot. Bonds2

About 2-[(E)-but-2-enyl]propanedinitrile

2-[(E)-but-2-enyl]propanedinitrile (PubChem CID 131856890) has the molecular formula C7H8N2 and a molecular weight of 120.15 g/mol. Its IUPAC name is 2-[(E)-but-2-enyl]propanedinitrile.

Molecular Properties

Compound Name2-[(E)-but-2-enyl]propanedinitrile
PubChem CID131856890
Molecular FormulaC7H8N2
Molecular Weight120.15 g/mol
Exact Mass120.07
IUPAC Name2-[(E)-but-2-enyl]propanedinitrile
SMILESC/C=C/CC(C#N)C#N
InChIInChI=1S/C7H8N2/c1-2-3-4-7(5-8)6-9/h2-3,7H,4H2,1H3/b3-2+
InChIKeyYRUKTKLDVKBXAZ-NSCUHMNNSA-N
XLogP1.62
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(E)-but-2-enyl]propanedinitrile?
The IUPAC name of 2-[(E)-but-2-enyl]propanedinitrile (CID 131856890) is 2-[(E)-but-2-enyl]propanedinitrile.
What is the SMILES notation for 2-[(E)-but-2-enyl]propanedinitrile?
The canonical SMILES for 2-[(E)-but-2-enyl]propanedinitrile is C/C=C/CC(C#N)C#N.
What is the InChIKey of 2-[(E)-but-2-enyl]propanedinitrile?
The InChIKey is YRUKTKLDVKBXAZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H8N2/c1-2-3-4-7(5-8)6-9/h2-3,7H,4H2,1H3/b3-2+.
What are the key properties of 2-[(E)-but-2-enyl]propanedinitrile?
2-[(E)-but-2-enyl]propanedinitrile has a molecular weight of 120.15 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-enyl]propanedinitrile is sourced from PubChem (CID 131856890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).