2,6-bis[bis(cyanomethyl)amino]heptanedinitrile

C15H16N8 — CID 22446583

IUPAC2,6-bis[bis(cyanomethyl)amino]heptanedinitrile
SMILESN#CCN(CC#N)C(C#N)CCCC(C#N)N(CC#N)CC#N
InChIInChI=1S/C15H16N8/c16-4-8-22(9-5-17)14(12-20)2-1-3-15(13-21)23(10-6-18)11-7-19/h14-15H,1-3,8-11H2
InChIKeyPDJGBBILPDEUCG-UHFFFAOYSA-N
MW308.35 g/mol
LogP0.64
Rot. Bonds10

About 2,6-bis[bis(cyanomethyl)amino]heptanedinitrile

2,6-bis[bis(cyanomethyl)amino]heptanedinitrile (PubChem CID 22446583) has the molecular formula C15H16N8 and a molecular weight of 308.35 g/mol. Its IUPAC name is 2,6-bis[bis(cyanomethyl)amino]heptanedinitrile.

Molecular Properties

Compound Name2,6-bis[bis(cyanomethyl)amino]heptanedinitrile
PubChem CID22446583
Molecular FormulaC15H16N8
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Name2,6-bis[bis(cyanomethyl)amino]heptanedinitrile
SMILESN#CCN(CC#N)C(C#N)CCCC(C#N)N(CC#N)CC#N
InChIInChI=1S/C15H16N8/c16-4-8-22(9-5-17)14(12-20)2-1-3-15(13-21)23(10-6-18)11-7-19/h14-15H,1-3,8-11H2
InChIKeyPDJGBBILPDEUCG-UHFFFAOYSA-N
XLogP0.64
TPSA149.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,6-bis[bis(cyanomethyl)amino]heptanedinitrile 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 2,6-bis[bis(cyanomethyl)amino]heptanedinitrile?
The IUPAC name of 2,6-bis[bis(cyanomethyl)amino]heptanedinitrile (CID 22446583) is 2,6-bis[bis(cyanomethyl)amino]heptanedinitrile.
What is the SMILES notation for 2,6-bis[bis(cyanomethyl)amino]heptanedinitrile?
The canonical SMILES for 2,6-bis[bis(cyanomethyl)amino]heptanedinitrile is N#CCN(CC#N)C(C#N)CCCC(C#N)N(CC#N)CC#N.
What is the InChIKey of 2,6-bis[bis(cyanomethyl)amino]heptanedinitrile?
The InChIKey is PDJGBBILPDEUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N8/c16-4-8-22(9-5-17)14(12-20)2-1-3-15(13-21)23(10-6-18)11-7-19/h14-15H,1-3,8-11H2.
What are the key properties of 2,6-bis[bis(cyanomethyl)amino]heptanedinitrile?
2,6-bis[bis(cyanomethyl)amino]heptanedinitrile has a molecular weight of 308.35 g/mol, XLogP of 0.64, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[bis(cyanomethyl)amino]heptanedinitrile is sourced from PubChem (CID 22446583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).