2-[(3-chloro-4-imidazol-1-ylphenyl)hydrazinylidene]propanedinitrile

C12H7ClN6 — CID 169338632

IUPAC2-[(3-chloro-4-imidazol-1-ylphenyl)hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1ccc(-n2ccnc2)c(Cl)c1
InChIInChI=1S/C12H7ClN6/c13-11-5-9(17-18-10(6-14)7-15)1-2-12(11)19-4-3-16-8-19/h1-5,8,17H
InChIKeyKGRSMIJTMPHAQC-UHFFFAOYSA-N
MW270.68 g/mol
LogP2.34
Rot. Bonds3

About 2-[(3-chloro-4-imidazol-1-ylphenyl)hydrazinylidene]propanedinitrile

2-[(3-chloro-4-imidazol-1-ylphenyl)hydrazinylidene]propanedinitrile (PubChem CID 169338632) has the molecular formula C12H7ClN6 and a molecular weight of 270.68 g/mol. Its IUPAC name is 2-[(3-chloro-4-imidazol-1-ylphenyl)hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(3-chloro-4-imidazol-1-ylphenyl)hydrazinylidene]propanedinitrile
PubChem CID169338632
Molecular FormulaC12H7ClN6
Molecular Weight270.68 g/mol
Exact Mass270.04
IUPAC Name2-[(3-chloro-4-imidazol-1-ylphenyl)hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1ccc(-n2ccnc2)c(Cl)c1
InChIInChI=1S/C12H7ClN6/c13-11-5-9(17-18-10(6-14)7-15)1-2-12(11)19-4-3-16-8-19/h1-5,8,17H
InChIKeyKGRSMIJTMPHAQC-UHFFFAOYSA-N
XLogP2.34
TPSA89.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.68
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloro-4-imidazol-1-ylanilino)ethene-1,1,2-tricarbonitrile
CID 168607400
2-[[3-chloro-4-(dimethylamino)phenyl]hydrazinylidene]propanedinitrile
CID 169337979
5-[(3-chloro-4-imidazol-1-ylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537763
3-chloro-4-imidazol-1-ylbenzaldehyde
CID 23629424
2-(5-chloro-2-imidazol-1-ylanilino)ethene-1,1,2-tricarbonitrile
CID 168610687
1-[2-chloro-4-(isocyanatomethyl)phenyl]imidazole
CID 117339560
4-[(3-chloro-4-imidazol-1-ylanilino)methyl]benzamide
CID 166229117
1-[2-chloro-4-(1,3-dioxolan-2-yl)phenyl]imidazole
CID 141434391
1-(3-chloro-4-imidazol-1-ylphenyl)-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 56786021
5,8-di(imidazol-1-yl)quinoxaline
CID 132507181
1-(3-chloro-4-imidazol-1-ylphenyl)-3-[(2S)-6-hydroxy-6-methylheptan-2-yl]urea
CID 125177948
2-chloro-5-[2-(dicyanomethylidene)hydrazinyl]-N,N-dimethylbenzamide
CID 169338231

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-imidazol-1-ylphenyl)hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[(3-chloro-4-imidazol-1-ylphenyl)hydrazinylidene]propanedinitrile (CID 169338632) is 2-[(3-chloro-4-imidazol-1-ylphenyl)hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[(3-chloro-4-imidazol-1-ylphenyl)hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[(3-chloro-4-imidazol-1-ylphenyl)hydrazinylidene]propanedinitrile is N#CC(C#N)=NNc1ccc(-n2ccnc2)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-imidazol-1-ylphenyl)hydrazinylidene]propanedinitrile?
The InChIKey is KGRSMIJTMPHAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN6/c13-11-5-9(17-18-10(6-14)7-15)1-2-12(11)19-4-3-16-8-19/h1-5,8,17H.
What are the key properties of 2-[(3-chloro-4-imidazol-1-ylphenyl)hydrazinylidene]propanedinitrile?
2-[(3-chloro-4-imidazol-1-ylphenyl)hydrazinylidene]propanedinitrile has a molecular weight of 270.68 g/mol, XLogP of 2.34, 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-ylphenyl)hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169338632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).