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

C14H8ClN4- — CID 101133004

IUPAC[(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide
SMILESN#CC(=C=[N-])/C=C1\CCCC(C=C(C#N)C#N)=C1Cl
InChIInChI=1S/C14H8ClN4/c15-14-12(4-10(6-16)7-17)2-1-3-13(14)5-11(8-18)9-19/h4-5H,1-3H2/q-1/b12-4+
InChIKeyFVNGQQALZALQNJ-UUILKARUSA-N
MW267.70 g/mol
LogP3.25
Rot. Bonds2

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

[(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide (PubChem CID 101133004) has the molecular formula C14H8ClN4- and a molecular weight of 267.70 g/mol. Its IUPAC name is [(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide.

Molecular Properties

Compound Name[(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide
PubChem CID101133004
Molecular FormulaC14H8ClN4-
Molecular Weight267.70 g/mol
Exact Mass267.04
IUPAC Name[(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide
SMILESN#CC(=C=[N-])/C=C1\CCCC(C=C(C#N)C#N)=C1Cl
InChIInChI=1S/C14H8ClN4/c15-14-12(4-10(6-16)7-17)2-1-3-13(14)5-11(8-18)9-19/h4-5H,1-3H2/q-1/b12-4+
InChIKeyFVNGQQALZALQNJ-UUILKARUSA-N
XLogP3.25
TPSA93.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.70
LogP ≤ 53.25
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)cyclohex-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide?
The IUPAC name of [(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide (CID 101133004) is [(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide.
What is the SMILES notation for [(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide?
The canonical SMILES for [(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide is N#CC(=C=[N-])/C=C1\CCCC(C=C(C#N)C#N)=C1Cl.
What is the InChIKey of [(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide?
The InChIKey is FVNGQQALZALQNJ-UUILKARUSA-N. The full InChI is InChI=1S/C14H8ClN4/c15-14-12(4-10(6-16)7-17)2-1-3-13(14)5-11(8-18)9-19/h4-5H,1-3H2/q-1/b12-4+.
What are the key properties of [(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide?
[(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide has a molecular weight of 267.70 g/mol, XLogP of 3.25, 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)cyclohex-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide is sourced from PubChem (CID 101133004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).