[(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclopent-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide

C13H6ClN4- — CID 101259250

IUPAC[(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclopent-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide
SMILESN#CC(=C=[N-])/C=C1\CCC(C=C(C#N)C#N)=C1Cl
InChIInChI=1S/C13H6ClN4/c14-13-11(3-9(5-15)6-16)1-2-12(13)4-10(7-17)8-18/h3-4H,1-2H2/q-1/b11-3+
InChIKeyIVKGTXJWWGPYSJ-QDEBKDIKSA-N
MW253.67 g/mol
LogP2.86
Rot. Bonds2

About [(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclopent-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide

[(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclopent-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide (PubChem CID 101259250) has the molecular formula C13H6ClN4- and a molecular weight of 253.67 g/mol. Its IUPAC name is [(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclopent-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide.

Molecular Properties

Compound Name[(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclopent-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide
PubChem CID101259250
Molecular FormulaC13H6ClN4-
Molecular Weight253.67 g/mol
Exact Mass253.03
IUPAC Name[(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclopent-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide
SMILESN#CC(=C=[N-])/C=C1\CCC(C=C(C#N)C#N)=C1Cl
InChIInChI=1S/C13H6ClN4/c14-13-11(3-9(5-15)6-16)1-2-12(13)4-10(7-17)8-18/h3-4H,1-2H2/q-1/b11-3+
InChIKeyIVKGTXJWWGPYSJ-QDEBKDIKSA-N
XLogP2.86
TPSA93.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.67
LogP ≤ 52.86
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'}

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Frequently Asked Questions

What is the IUPAC name of [(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclopent-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide?
The IUPAC name of [(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclopent-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide (CID 101259250) is [(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclopent-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide.
What is the SMILES notation for [(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclopent-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide?
The canonical SMILES for [(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclopent-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide is N#CC(=C=[N-])/C=C1\CCC(C=C(C#N)C#N)=C1Cl.
What is the InChIKey of [(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclopent-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide?
The InChIKey is IVKGTXJWWGPYSJ-QDEBKDIKSA-N. The full InChI is InChI=1S/C13H6ClN4/c14-13-11(3-9(5-15)6-16)1-2-12(13)4-10(7-17)8-18/h3-4H,1-2H2/q-1/b11-3+.
What are the key properties of [(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclopent-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide?
[(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclopent-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide has a molecular weight of 253.67 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclopent-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide is sourced from PubChem (CID 101259250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).