2-[cyanomethyl(2-isocyanoethyl)amino]acetonitrile

C7H8N4 — CID 20728956

IUPAC2-[cyanomethyl(2-isocyanoethyl)amino]acetonitrile
SMILES[C-]#[N+]CCN(CC#N)CC#N
InChIInChI=1S/C7H8N4/c1-10-4-7-11(5-2-8)6-3-9/h4-7H2
InChIKeyNGLAWGJGFCDYKW-UHFFFAOYSA-N
MW148.17 g/mol
LogP0.25
Rot. Bonds4

About 2-[cyanomethyl(2-isocyanoethyl)amino]acetonitrile

2-[cyanomethyl(2-isocyanoethyl)amino]acetonitrile (PubChem CID 20728956) has the molecular formula C7H8N4 and a molecular weight of 148.17 g/mol. Its IUPAC name is 2-[cyanomethyl(2-isocyanoethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[cyanomethyl(2-isocyanoethyl)amino]acetonitrile
PubChem CID20728956
Molecular FormulaC7H8N4
Molecular Weight148.17 g/mol
Exact Mass148.07
IUPAC Name2-[cyanomethyl(2-isocyanoethyl)amino]acetonitrile
SMILES[C-]#[N+]CCN(CC#N)CC#N
InChIInChI=1S/C7H8N4/c1-10-4-7-11(5-2-8)6-3-9/h4-7H2
InChIKeyNGLAWGJGFCDYKW-UHFFFAOYSA-N
XLogP0.25
TPSA55.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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 ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[cyanomethyl(2-isocyanoethyl)amino]acetonitrile?
The IUPAC name of 2-[cyanomethyl(2-isocyanoethyl)amino]acetonitrile (CID 20728956) is 2-[cyanomethyl(2-isocyanoethyl)amino]acetonitrile.
What is the SMILES notation for 2-[cyanomethyl(2-isocyanoethyl)amino]acetonitrile?
The canonical SMILES for 2-[cyanomethyl(2-isocyanoethyl)amino]acetonitrile is [C-]#[N+]CCN(CC#N)CC#N.
What is the InChIKey of 2-[cyanomethyl(2-isocyanoethyl)amino]acetonitrile?
The InChIKey is NGLAWGJGFCDYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4/c1-10-4-7-11(5-2-8)6-3-9/h4-7H2.
What are the key properties of 2-[cyanomethyl(2-isocyanoethyl)amino]acetonitrile?
2-[cyanomethyl(2-isocyanoethyl)amino]acetonitrile has a molecular weight of 148.17 g/mol, XLogP of 0.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyanomethyl(2-isocyanoethyl)amino]acetonitrile is sourced from PubChem (CID 20728956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).