2-[[(E)-but-2-enyl]amino]propanenitrile

C7H12N2 — CID 55286362

IUPAC2-[[(E)-but-2-enyl]amino]propanenitrile
SMILESC/C=C/CNC(C)C#N
InChIInChI=1S/C7H12N2/c1-3-4-5-9-7(2)6-8/h3-4,7,9H,5H2,1-2H3/b4-3+
InChIKeyXAUOCFVJGNKPAY-ONEGZZNKSA-N
MW124.19 g/mol
LogP1.06
Rot. Bonds3

About 2-[[(E)-but-2-enyl]amino]propanenitrile

2-[[(E)-but-2-enyl]amino]propanenitrile (PubChem CID 55286362) has the molecular formula C7H12N2 and a molecular weight of 124.19 g/mol. Its IUPAC name is 2-[[(E)-but-2-enyl]amino]propanenitrile.

Molecular Properties

Compound Name2-[[(E)-but-2-enyl]amino]propanenitrile
PubChem CID55286362
Molecular FormulaC7H12N2
Molecular Weight124.19 g/mol
Exact Mass124.10
IUPAC Name2-[[(E)-but-2-enyl]amino]propanenitrile
SMILESC/C=C/CNC(C)C#N
InChIInChI=1S/C7H12N2/c1-3-4-5-9-7(2)6-8/h3-4,7,9H,5H2,1-2H3/b4-3+
InChIKeyXAUOCFVJGNKPAY-ONEGZZNKSA-N
XLogP1.06
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.19
LogP ≤ 51.06
H-Bond Donors ≤ 51
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]amino]propanenitrile?
The IUPAC name of 2-[[(E)-but-2-enyl]amino]propanenitrile (CID 55286362) is 2-[[(E)-but-2-enyl]amino]propanenitrile.
What is the SMILES notation for 2-[[(E)-but-2-enyl]amino]propanenitrile?
The canonical SMILES for 2-[[(E)-but-2-enyl]amino]propanenitrile is C/C=C/CNC(C)C#N.
What is the InChIKey of 2-[[(E)-but-2-enyl]amino]propanenitrile?
The InChIKey is XAUOCFVJGNKPAY-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H12N2/c1-3-4-5-9-7(2)6-8/h3-4,7,9H,5H2,1-2H3/b4-3+.
What are the key properties of 2-[[(E)-but-2-enyl]amino]propanenitrile?
2-[[(E)-but-2-enyl]amino]propanenitrile has a molecular weight of 124.19 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-but-2-enyl]amino]propanenitrile is sourced from PubChem (CID 55286362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).