3-[[(E)-2-(2-cyanoethylamino)ethenyl]amino]propanenitrile

C8H12N4 — CID 21115448

IUPAC3-[[(E)-2-(2-cyanoethylamino)ethenyl]amino]propanenitrile
SMILESN#CCCN/C=C/NCCC#N
InChIInChI=1S/C8H12N4/c9-3-1-5-11-7-8-12-6-2-4-10/h7-8,11-12H,1-2,5-6H2/b8-7+
InChIKeyMQMUNZHDSVXTFP-BQYQJAHWSA-N
MW164.21 g/mol
LogP0.46
Rot. Bonds6

About 3-[[(E)-2-(2-cyanoethylamino)ethenyl]amino]propanenitrile

3-[[(E)-2-(2-cyanoethylamino)ethenyl]amino]propanenitrile (PubChem CID 21115448) has the molecular formula C8H12N4 and a molecular weight of 164.21 g/mol. Its IUPAC name is 3-[[(E)-2-(2-cyanoethylamino)ethenyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[(E)-2-(2-cyanoethylamino)ethenyl]amino]propanenitrile
PubChem CID21115448
Molecular FormulaC8H12N4
Molecular Weight164.21 g/mol
Exact Mass164.11
IUPAC Name3-[[(E)-2-(2-cyanoethylamino)ethenyl]amino]propanenitrile
SMILESN#CCCN/C=C/NCCC#N
InChIInChI=1S/C8H12N4/c9-3-1-5-11-7-8-12-6-2-4-10/h7-8,11-12H,1-2,5-6H2/b8-7+
InChIKeyMQMUNZHDSVXTFP-BQYQJAHWSA-N
XLogP0.46
TPSA71.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-2-(2-cyanoethylamino)ethenyl]amino]propanenitrile?
The IUPAC name of 3-[[(E)-2-(2-cyanoethylamino)ethenyl]amino]propanenitrile (CID 21115448) is 3-[[(E)-2-(2-cyanoethylamino)ethenyl]amino]propanenitrile.
What is the SMILES notation for 3-[[(E)-2-(2-cyanoethylamino)ethenyl]amino]propanenitrile?
The canonical SMILES for 3-[[(E)-2-(2-cyanoethylamino)ethenyl]amino]propanenitrile is N#CCCN/C=C/NCCC#N.
What is the InChIKey of 3-[[(E)-2-(2-cyanoethylamino)ethenyl]amino]propanenitrile?
The InChIKey is MQMUNZHDSVXTFP-BQYQJAHWSA-N. The full InChI is InChI=1S/C8H12N4/c9-3-1-5-11-7-8-12-6-2-4-10/h7-8,11-12H,1-2,5-6H2/b8-7+.
What are the key properties of 3-[[(E)-2-(2-cyanoethylamino)ethenyl]amino]propanenitrile?
3-[[(E)-2-(2-cyanoethylamino)ethenyl]amino]propanenitrile has a molecular weight of 164.21 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-2-(2-cyanoethylamino)ethenyl]amino]propanenitrile is sourced from PubChem (CID 21115448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).