2-[[(E)-benzylideneamino]-chloromethylidene]propanedinitrile

C11H6ClN3 — CID 134986358

IUPAC2-[[(E)-benzylideneamino]-chloromethylidene]propanedinitrile
SMILESN#CC(C#N)=C(Cl)/N=C/c1ccccc1
InChIInChI=1S/C11H6ClN3/c12-11(10(6-13)7-14)15-8-9-4-2-1-3-5-9/h1-5,8H/b15-8+
InChIKeyKPXCQBBDDJJSJW-OVCLIPMQSA-N
MW215.64 g/mol
LogP2.60
Rot. Bonds2

About 2-[[(E)-benzylideneamino]-chloromethylidene]propanedinitrile

2-[[(E)-benzylideneamino]-chloromethylidene]propanedinitrile (PubChem CID 134986358) has the molecular formula C11H6ClN3 and a molecular weight of 215.64 g/mol. Its IUPAC name is 2-[[(E)-benzylideneamino]-chloromethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[(E)-benzylideneamino]-chloromethylidene]propanedinitrile
PubChem CID134986358
Molecular FormulaC11H6ClN3
Molecular Weight215.64 g/mol
Exact Mass215.03
IUPAC Name2-[[(E)-benzylideneamino]-chloromethylidene]propanedinitrile
SMILESN#CC(C#N)=C(Cl)/N=C/c1ccccc1
InChIInChI=1S/C11H6ClN3/c12-11(10(6-13)7-14)15-8-9-4-2-1-3-5-9/h1-5,8H/b15-8+
InChIKeyKPXCQBBDDJJSJW-OVCLIPMQSA-N
XLogP2.60
TPSA59.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.64
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-benzylideneamino]-chloromethylidene]propanedinitrile?
The IUPAC name of 2-[[(E)-benzylideneamino]-chloromethylidene]propanedinitrile (CID 134986358) is 2-[[(E)-benzylideneamino]-chloromethylidene]propanedinitrile.
What is the SMILES notation for 2-[[(E)-benzylideneamino]-chloromethylidene]propanedinitrile?
The canonical SMILES for 2-[[(E)-benzylideneamino]-chloromethylidene]propanedinitrile is N#CC(C#N)=C(Cl)/N=C/c1ccccc1.
What is the InChIKey of 2-[[(E)-benzylideneamino]-chloromethylidene]propanedinitrile?
The InChIKey is KPXCQBBDDJJSJW-OVCLIPMQSA-N. The full InChI is InChI=1S/C11H6ClN3/c12-11(10(6-13)7-14)15-8-9-4-2-1-3-5-9/h1-5,8H/b15-8+.
What are the key properties of 2-[[(E)-benzylideneamino]-chloromethylidene]propanedinitrile?
2-[[(E)-benzylideneamino]-chloromethylidene]propanedinitrile has a molecular weight of 215.64 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-benzylideneamino]-chloromethylidene]propanedinitrile is sourced from PubChem (CID 134986358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).