2-(3-chloro-4-imidazol-1-ylanilino)ethene-1,1,2-tricarbonitrile

C14H7ClN6 — CID 168607400

IUPAC2-(3-chloro-4-imidazol-1-ylanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(-n2ccnc2)c(Cl)c1
InChIInChI=1S/C14H7ClN6/c15-12-5-11(20-13(8-18)10(6-16)7-17)1-2-14(12)21-4-3-19-9-21/h1-5,9,20H
InChIKeyZJQQMAYOQYNVOE-UHFFFAOYSA-N
MW294.71 g/mol
LogP2.76
Rot. Bonds3

About 2-(3-chloro-4-imidazol-1-ylanilino)ethene-1,1,2-tricarbonitrile

2-(3-chloro-4-imidazol-1-ylanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168607400) has the molecular formula C14H7ClN6 and a molecular weight of 294.71 g/mol. Its IUPAC name is 2-(3-chloro-4-imidazol-1-ylanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(3-chloro-4-imidazol-1-ylanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168607400
Molecular FormulaC14H7ClN6
Molecular Weight294.71 g/mol
Exact Mass294.04
IUPAC Name2-(3-chloro-4-imidazol-1-ylanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(-n2ccnc2)c(Cl)c1
InChIInChI=1S/C14H7ClN6/c15-12-5-11(20-13(8-18)10(6-16)7-17)1-2-14(12)21-4-3-19-9-21/h1-5,9,20H
InChIKeyZJQQMAYOQYNVOE-UHFFFAOYSA-N
XLogP2.76
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.71
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-(5-chloro-2-imidazol-1-ylanilino)ethene-1,1,2-tricarbonitrile
CID 168610687
2-[(3-chloro-4-imidazol-1-ylphenyl)hydrazinylidene]propanedinitrile
CID 169338632
1-(3-chloro-4-imidazol-1-ylphenyl)-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 56786021
N-(3-chloro-4-imidazol-1-ylphenyl)-3,4,5-triethoxybenzamide
CID 60607880
1-(3-chloro-4-imidazol-1-ylphenyl)-3-[(2S)-6-hydroxy-6-methylheptan-2-yl]urea
CID 125177948
2-chloro-4-(1,2,2-tricyanoethenylamino)benzenecarbothioamide
CID 168610671
5-[(3-chloro-4-imidazol-1-ylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537763
trans-(1R,2R)-N-[3-(3-chloro-4-imidazol-1-ylanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 95278022
2-(3-chloro-4-imidazol-1-ylphenyl)propan-1-ol
CID 117345846
3-chloro-4-imidazol-1-ylbenzaldehyde
CID 23629424
N-(3-chloro-4-imidazol-1-ylphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide
CID 72863903
1-[2-chloro-4-(2,4,6-trimethylphenyl)phenyl]imidazole
CID 70471993

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-imidazol-1-ylanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(3-chloro-4-imidazol-1-ylanilino)ethene-1,1,2-tricarbonitrile (CID 168607400) is 2-(3-chloro-4-imidazol-1-ylanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(3-chloro-4-imidazol-1-ylanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(3-chloro-4-imidazol-1-ylanilino)ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1ccc(-n2ccnc2)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-imidazol-1-ylanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is ZJQQMAYOQYNVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClN6/c15-12-5-11(20-13(8-18)10(6-16)7-17)1-2-14(12)21-4-3-19-9-21/h1-5,9,20H.
What are the key properties of 2-(3-chloro-4-imidazol-1-ylanilino)ethene-1,1,2-tricarbonitrile?
2-(3-chloro-4-imidazol-1-ylanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 294.71 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-imidazol-1-ylanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168607400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).