2-benzylidenepropanedinitrile

C10H6N2 — CID 17608

IUPAC2-benzylidenepropanedinitrile
SMILESN#CC(C#N)=Cc1ccccc1
InChIInChI=1S/C10H6N2/c11-7-10(8-12)6-9-4-2-1-3-5-9/h1-6H
InChIKeyWAVNYPVYNSIHNC-UHFFFAOYSA-N
MW154.17 g/mol
LogP2.12
Rot. Bonds1

About 2-benzylidenepropanedinitrile

2-benzylidenepropanedinitrile (PubChem CID 17608) has the molecular formula C10H6N2 and a molecular weight of 154.17 g/mol. Its IUPAC name is 2-benzylidenepropanedinitrile.

Molecular Properties

Compound Name2-benzylidenepropanedinitrile
PubChem CID17608
Molecular FormulaC10H6N2
Molecular Weight154.17 g/mol
Exact Mass154.05
IUPAC Name2-benzylidenepropanedinitrile
SMILESN#CC(C#N)=Cc1ccccc1
InChIInChI=1S/C10H6N2/c11-7-10(8-12)6-9-4-2-1-3-5-9/h1-6H
InChIKeyWAVNYPVYNSIHNC-UHFFFAOYSA-N
XLogP2.12
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 52.12
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzylidenepropanedinitrile?
The IUPAC name of 2-benzylidenepropanedinitrile (CID 17608) is 2-benzylidenepropanedinitrile.
What is the SMILES notation for 2-benzylidenepropanedinitrile?
The canonical SMILES for 2-benzylidenepropanedinitrile is N#CC(C#N)=Cc1ccccc1.
What is the InChIKey of 2-benzylidenepropanedinitrile?
The InChIKey is WAVNYPVYNSIHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2/c11-7-10(8-12)6-9-4-2-1-3-5-9/h1-6H.
What are the key properties of 2-benzylidenepropanedinitrile?
2-benzylidenepropanedinitrile has a molecular weight of 154.17 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidenepropanedinitrile is sourced from PubChem (CID 17608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).