2-(benzylideneamino)acetonitrile

C9H8N2 — CID 588729

IUPAC2-(benzylideneamino)acetonitrile
SMILESN#CC/N=C/c1ccccc1
InChIInChI=1S/C9H8N2/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,8H,7H2/b11-8+
InChIKeyRYIJLKXTMVKGAC-DHZHZOJOSA-N
MW144.18 g/mol
LogP1.63
Rot. Bonds2

About 2-(benzylideneamino)acetonitrile

2-(benzylideneamino)acetonitrile (PubChem CID 588729) has the molecular formula C9H8N2 and a molecular weight of 144.18 g/mol. Its IUPAC name is 2-(benzylideneamino)acetonitrile.

Molecular Properties

Compound Name2-(benzylideneamino)acetonitrile
PubChem CID588729
Molecular FormulaC9H8N2
Molecular Weight144.18 g/mol
Exact Mass144.07
IUPAC Name2-(benzylideneamino)acetonitrile
SMILESN#CC/N=C/c1ccccc1
InChIInChI=1S/C9H8N2/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,8H,7H2/b11-8+
InChIKeyRYIJLKXTMVKGAC-DHZHZOJOSA-N
XLogP1.63
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.18
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-(benzylideneamino)acetonitrile 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-(benzylideneamino)acetonitrile?
The IUPAC name of 2-(benzylideneamino)acetonitrile (CID 588729) is 2-(benzylideneamino)acetonitrile.
What is the SMILES notation for 2-(benzylideneamino)acetonitrile?
The canonical SMILES for 2-(benzylideneamino)acetonitrile is N#CC/N=C/c1ccccc1.
What is the InChIKey of 2-(benzylideneamino)acetonitrile?
The InChIKey is RYIJLKXTMVKGAC-DHZHZOJOSA-N. The full InChI is InChI=1S/C9H8N2/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,8H,7H2/b11-8+.
What are the key properties of 2-(benzylideneamino)acetonitrile?
2-(benzylideneamino)acetonitrile has a molecular weight of 144.18 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylideneamino)acetonitrile is sourced from PubChem (CID 588729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).