3-[2-cyanoethyl(2-isocyanoethyl)amino]propanenitrile

C9H12N4 — CID 20728961

IUPAC3-[2-cyanoethyl(2-isocyanoethyl)amino]propanenitrile
SMILES[C-]#[N+]CCN(CCC#N)CCC#N
InChIInChI=1S/C9H12N4/c1-12-6-9-13(7-2-4-10)8-3-5-11/h2-3,6-9H2
InChIKeyNRTNCUVIIHFPBJ-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.04
Rot. Bonds6

About 3-[2-cyanoethyl(2-isocyanoethyl)amino]propanenitrile

3-[2-cyanoethyl(2-isocyanoethyl)amino]propanenitrile (PubChem CID 20728961) has the molecular formula C9H12N4 and a molecular weight of 176.22 g/mol. Its IUPAC name is 3-[2-cyanoethyl(2-isocyanoethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[2-cyanoethyl(2-isocyanoethyl)amino]propanenitrile
PubChem CID20728961
Molecular FormulaC9H12N4
Molecular Weight176.22 g/mol
Exact Mass176.11
IUPAC Name3-[2-cyanoethyl(2-isocyanoethyl)amino]propanenitrile
SMILES[C-]#[N+]CCN(CCC#N)CCC#N
InChIInChI=1S/C9H12N4/c1-12-6-9-13(7-2-4-10)8-3-5-11/h2-3,6-9H2
InChIKeyNRTNCUVIIHFPBJ-UHFFFAOYSA-N
XLogP1.04
TPSA55.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-cyanoethyl(2-isocyanoethyl)amino]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyanoethyl(2-isocyanoethyl)amino]propanenitrile?
The IUPAC name of 3-[2-cyanoethyl(2-isocyanoethyl)amino]propanenitrile (CID 20728961) is 3-[2-cyanoethyl(2-isocyanoethyl)amino]propanenitrile.
What is the SMILES notation for 3-[2-cyanoethyl(2-isocyanoethyl)amino]propanenitrile?
The canonical SMILES for 3-[2-cyanoethyl(2-isocyanoethyl)amino]propanenitrile is [C-]#[N+]CCN(CCC#N)CCC#N.
What is the InChIKey of 3-[2-cyanoethyl(2-isocyanoethyl)amino]propanenitrile?
The InChIKey is NRTNCUVIIHFPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4/c1-12-6-9-13(7-2-4-10)8-3-5-11/h2-3,6-9H2.
What are the key properties of 3-[2-cyanoethyl(2-isocyanoethyl)amino]propanenitrile?
3-[2-cyanoethyl(2-isocyanoethyl)amino]propanenitrile has a molecular weight of 176.22 g/mol, XLogP of 1.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyanoethyl(2-isocyanoethyl)amino]propanenitrile is sourced from PubChem (CID 20728961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).