2-benzhydrylidenepropanedinitrile

C16H10N2 — CID 25226

IUPAC2-benzhydrylidenepropanedinitrile
SMILESN#CC(C#N)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H10N2/c17-11-15(12-18)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H
InChIKeyKOQMBAGMXLUQDS-UHFFFAOYSA-N
MW230.27 g/mol
LogP3.54
Rot. Bonds2

About 2-benzhydrylidenepropanedinitrile

2-benzhydrylidenepropanedinitrile (PubChem CID 25226) has the molecular formula C16H10N2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-benzhydrylidenepropanedinitrile.

Molecular Properties

Compound Name2-benzhydrylidenepropanedinitrile
PubChem CID25226
Molecular FormulaC16H10N2
Molecular Weight230.27 g/mol
Exact Mass230.08
IUPAC Name2-benzhydrylidenepropanedinitrile
SMILESN#CC(C#N)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H10N2/c17-11-15(12-18)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H
InChIKeyKOQMBAGMXLUQDS-UHFFFAOYSA-N
XLogP3.54
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-benzhydrylidenepropanedinitrile 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-benzhydrylidenepropanedinitrile?
The IUPAC name of 2-benzhydrylidenepropanedinitrile (CID 25226) is 2-benzhydrylidenepropanedinitrile.
What is the SMILES notation for 2-benzhydrylidenepropanedinitrile?
The canonical SMILES for 2-benzhydrylidenepropanedinitrile is N#CC(C#N)=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-benzhydrylidenepropanedinitrile?
The InChIKey is KOQMBAGMXLUQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2/c17-11-15(12-18)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H.
What are the key properties of 2-benzhydrylidenepropanedinitrile?
2-benzhydrylidenepropanedinitrile has a molecular weight of 230.27 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydrylidenepropanedinitrile is sourced from PubChem (CID 25226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).