2-[[1-(3-methylphenyl)benzimidazol-5-yl]hydrazinylidene]propanedinitrile

C17H12N6 — CID 169339187

IUPAC2-[[1-(3-methylphenyl)benzimidazol-5-yl]hydrazinylidene]propanedinitrile
SMILESCc1cccc(-n2cnc3cc(NN=C(C#N)C#N)ccc32)c1
InChIInChI=1S/C17H12N6/c1-12-3-2-4-15(7-12)23-11-20-16-8-13(5-6-17(16)23)21-22-14(9-18)10-19/h2-8,11,21H,1H3
InChIKeyISLKCUJLTCIXNU-UHFFFAOYSA-N
MW300.33 g/mol
LogP3.15
Rot. Bonds3

About 2-[[1-(3-methylphenyl)benzimidazol-5-yl]hydrazinylidene]propanedinitrile

2-[[1-(3-methylphenyl)benzimidazol-5-yl]hydrazinylidene]propanedinitrile (PubChem CID 169339187) has the molecular formula C17H12N6 and a molecular weight of 300.33 g/mol. Its IUPAC name is 2-[[1-(3-methylphenyl)benzimidazol-5-yl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[1-(3-methylphenyl)benzimidazol-5-yl]hydrazinylidene]propanedinitrile
PubChem CID169339187
Molecular FormulaC17H12N6
Molecular Weight300.33 g/mol
Exact Mass300.11
IUPAC Name2-[[1-(3-methylphenyl)benzimidazol-5-yl]hydrazinylidene]propanedinitrile
SMILESCc1cccc(-n2cnc3cc(NN=C(C#N)C#N)ccc32)c1
InChIInChI=1S/C17H12N6/c1-12-3-2-4-15(7-12)23-11-20-16-8-13(5-6-17(16)23)21-22-14(9-18)10-19/h2-8,11,21H,1H3
InChIKeyISLKCUJLTCIXNU-UHFFFAOYSA-N
XLogP3.15
TPSA89.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 53.15
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-cyano-N-[1-(3-methylphenyl)benzimidazol-5-yl]acetamide
CID 168521648
5-azido-1-(3-methylphenyl)benzimidazole
CID 169325293
2-[(1-cyclohexylbenzimidazol-5-yl)hydrazinylidene]propanedinitrile
CID 169339138
tert-butyl 5-[2-(dicyanomethylidene)hydrazinyl]benzimidazole-1-carboxylate
CID 169341046
6-isocyano-1-(3-methylphenyl)benzimidazole
CID 153430572
1-(3-methylphenyl)-N-propylbenzimidazole-5-carboxamide
CID 3279711
1-methyl-N-(3-methylanilino)benzimidazole-2-carboximidoyl cyanide
CID 3913641
2-[[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]hydrazinylidene]propanedinitrile
CID 169340029
2-methyl-6-[(1-phenylbenzimidazol-5-yl)amino]pyrimidine-4-carbonitrile
CID 154795798
1-(3-methylphenyl)-N-octylbenzimidazole-5-carboxamide
CID 3614186
dimethyl 3-[1-(3-methylphenyl)benzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633285
1-(3-methylphenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzimidazole-5-carboxamide
CID 154851573

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-methylphenyl)benzimidazol-5-yl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[1-(3-methylphenyl)benzimidazol-5-yl]hydrazinylidene]propanedinitrile (CID 169339187) is 2-[[1-(3-methylphenyl)benzimidazol-5-yl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[1-(3-methylphenyl)benzimidazol-5-yl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[1-(3-methylphenyl)benzimidazol-5-yl]hydrazinylidene]propanedinitrile is Cc1cccc(-n2cnc3cc(NN=C(C#N)C#N)ccc32)c1.
What is the InChIKey of 2-[[1-(3-methylphenyl)benzimidazol-5-yl]hydrazinylidene]propanedinitrile?
The InChIKey is ISLKCUJLTCIXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6/c1-12-3-2-4-15(7-12)23-11-20-16-8-13(5-6-17(16)23)21-22-14(9-18)10-19/h2-8,11,21H,1H3.
What are the key properties of 2-[[1-(3-methylphenyl)benzimidazol-5-yl]hydrazinylidene]propanedinitrile?
2-[[1-(3-methylphenyl)benzimidazol-5-yl]hydrazinylidene]propanedinitrile has a molecular weight of 300.33 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-methylphenyl)benzimidazol-5-yl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169339187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).