2-[bis(cyanomethyl)amino]propanenitrile

C7H8N4 — CID 12040391

IUPAC2-[bis(cyanomethyl)amino]propanenitrile
SMILESCC(C#N)N(CC#N)CC#N
InChIInChI=1S/C7H8N4/c1-7(6-10)11(4-2-8)5-3-9/h7H,4-5H2,1H3
InChIKeyFIIUFZGDWANGEJ-UHFFFAOYSA-N
MW148.17 g/mol
LogP0.25
Rot. Bonds3

About 2-[bis(cyanomethyl)amino]propanenitrile

2-[bis(cyanomethyl)amino]propanenitrile (PubChem CID 12040391) has the molecular formula C7H8N4 and a molecular weight of 148.17 g/mol. Its IUPAC name is 2-[bis(cyanomethyl)amino]propanenitrile.

Molecular Properties

Compound Name2-[bis(cyanomethyl)amino]propanenitrile
PubChem CID12040391
Molecular FormulaC7H8N4
Molecular Weight148.17 g/mol
Exact Mass148.07
IUPAC Name2-[bis(cyanomethyl)amino]propanenitrile
SMILESCC(C#N)N(CC#N)CC#N
InChIInChI=1S/C7H8N4/c1-7(6-10)11(4-2-8)5-3-9/h7H,4-5H2,1H3
InChIKeyFIIUFZGDWANGEJ-UHFFFAOYSA-N
XLogP0.25
TPSA74.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.17
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[bis(cyanomethyl)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 2-[bis(cyanomethyl)amino]propanenitrile?
The IUPAC name of 2-[bis(cyanomethyl)amino]propanenitrile (CID 12040391) is 2-[bis(cyanomethyl)amino]propanenitrile.
What is the SMILES notation for 2-[bis(cyanomethyl)amino]propanenitrile?
The canonical SMILES for 2-[bis(cyanomethyl)amino]propanenitrile is CC(C#N)N(CC#N)CC#N.
What is the InChIKey of 2-[bis(cyanomethyl)amino]propanenitrile?
The InChIKey is FIIUFZGDWANGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4/c1-7(6-10)11(4-2-8)5-3-9/h7H,4-5H2,1H3.
What are the key properties of 2-[bis(cyanomethyl)amino]propanenitrile?
2-[bis(cyanomethyl)amino]propanenitrile has a molecular weight of 148.17 g/mol, XLogP of 0.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(cyanomethyl)amino]propanenitrile is sourced from PubChem (CID 12040391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).