2-[chloro-[(E)-(4-chlorophenyl)methylideneamino]methylidene]propanedinitrile

C11H5Cl2N3 — CID 134921147

IUPAC2-[chloro-[(E)-(4-chlorophenyl)methylideneamino]methylidene]propanedinitrile
SMILESN#CC(C#N)=C(Cl)/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C11H5Cl2N3/c12-10-3-1-8(2-4-10)7-16-11(13)9(5-14)6-15/h1-4,7H/b16-7+
InChIKeyZPQWZEXERJXCIW-FRKPEAEDSA-N
MW250.09 g/mol
LogP3.26
Rot. Bonds2

About 2-[chloro-[(E)-(4-chlorophenyl)methylideneamino]methylidene]propanedinitrile

2-[chloro-[(E)-(4-chlorophenyl)methylideneamino]methylidene]propanedinitrile (PubChem CID 134921147) has the molecular formula C11H5Cl2N3 and a molecular weight of 250.09 g/mol. Its IUPAC name is 2-[chloro-[(E)-(4-chlorophenyl)methylideneamino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[chloro-[(E)-(4-chlorophenyl)methylideneamino]methylidene]propanedinitrile
PubChem CID134921147
Molecular FormulaC11H5Cl2N3
Molecular Weight250.09 g/mol
Exact Mass248.99
IUPAC Name2-[chloro-[(E)-(4-chlorophenyl)methylideneamino]methylidene]propanedinitrile
SMILESN#CC(C#N)=C(Cl)/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C11H5Cl2N3/c12-10-3-1-8(2-4-10)7-16-11(13)9(5-14)6-15/h1-4,7H/b16-7+
InChIKeyZPQWZEXERJXCIW-FRKPEAEDSA-N
XLogP3.26
TPSA59.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.09
LogP ≤ 53.26
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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Related Compounds

1-[(4-chlorophenyl)methylidene]-2-cyanoguanidine
CID 27109231
carbanide;(NE)-N-[(4-chlorophenyl)methylidene]hydroxylamine;yttrium
CID 178127818
(E)-1-(4-chlorophenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine
CID 5337680
[(4-chlorophenyl)methylideneamino] acetate
CID 57215525
CID 10012124
CID 10012124
2,3-bis(4-chlorophenyl)prop-2-enenitrile
CID 19419
1-(4-chlorophenyl)-N-propan-2-ylmethanimine
CID 11622447
1-(4-chlorophenyl)-N-ethylmethanimine
CID 12927004
(Z)-1-(4-chlorophenyl)-N-methoxymethanimine
CID 5374184
(1E)-4-chloro-N-[(E)-[(4-chlorophenyl)-cyanomethylidene]amino]benzenecarboximidoyl cyanide
CID 6512564
[(E)-(4-chlorophenyl)methylideneamino]-trimethylazanium iodide
CID 14813521
1-chloro-1-[(4-chlorophenyl)methylideneamino]propan-2-ol
CID 67465874

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-[(E)-(4-chlorophenyl)methylideneamino]methylidene]propanedinitrile?
The IUPAC name of 2-[chloro-[(E)-(4-chlorophenyl)methylideneamino]methylidene]propanedinitrile (CID 134921147) is 2-[chloro-[(E)-(4-chlorophenyl)methylideneamino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[chloro-[(E)-(4-chlorophenyl)methylideneamino]methylidene]propanedinitrile?
The canonical SMILES for 2-[chloro-[(E)-(4-chlorophenyl)methylideneamino]methylidene]propanedinitrile is N#CC(C#N)=C(Cl)/N=C/c1ccc(Cl)cc1.
What is the InChIKey of 2-[chloro-[(E)-(4-chlorophenyl)methylideneamino]methylidene]propanedinitrile?
The InChIKey is ZPQWZEXERJXCIW-FRKPEAEDSA-N. The full InChI is InChI=1S/C11H5Cl2N3/c12-10-3-1-8(2-4-10)7-16-11(13)9(5-14)6-15/h1-4,7H/b16-7+.
What are the key properties of 2-[chloro-[(E)-(4-chlorophenyl)methylideneamino]methylidene]propanedinitrile?
2-[chloro-[(E)-(4-chlorophenyl)methylideneamino]methylidene]propanedinitrile has a molecular weight of 250.09 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-[(E)-(4-chlorophenyl)methylideneamino]methylidene]propanedinitrile is sourced from PubChem (CID 134921147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).