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

C17H12N6 — CID 169340538

IUPAC2-[[3-(1H-benzimidazol-2-yl)-2-methylphenyl]hydrazinylidene]propanedinitrile
SMILESCc1c(NN=C(C#N)C#N)cccc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C17H12N6/c1-11-13(17-20-15-6-2-3-7-16(15)21-17)5-4-8-14(11)23-22-12(9-18)10-19/h2-8,23H,1H3,(H,20,21)
InChIKeyXWTZRLISSRQDBT-UHFFFAOYSA-N
MW300.33 g/mol
LogP3.35
Rot. Bonds3

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

2-[[3-(1H-benzimidazol-2-yl)-2-methylphenyl]hydrazinylidene]propanedinitrile (PubChem CID 169340538) has the molecular formula C17H12N6 and a molecular weight of 300.33 g/mol. Its IUPAC name is 2-[[3-(1H-benzimidazol-2-yl)-2-methylphenyl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-(1H-benzimidazol-2-yl)-2-methylphenyl]hydrazinylidene]propanedinitrile
PubChem CID169340538
Molecular FormulaC17H12N6
Molecular Weight300.33 g/mol
Exact Mass300.11
IUPAC Name2-[[3-(1H-benzimidazol-2-yl)-2-methylphenyl]hydrazinylidene]propanedinitrile
SMILESCc1c(NN=C(C#N)C#N)cccc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C17H12N6/c1-11-13(17-20-15-6-2-3-7-16(15)21-17)5-4-8-14(11)23-22-12(9-18)10-19/h2-8,23H,1H3,(H,20,21)
InChIKeyXWTZRLISSRQDBT-UHFFFAOYSA-N
XLogP3.35
TPSA100.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1H-benzimidazol-2-yl)-2-methylanilino]methylidene]propanedinitrile
CID 168544141
N-[3-(1H-benzimidazol-2-yl)-2-methylphenyl]-2-methylpropanamide
CID 738998
N-[2-(1H-benzimidazol-2-yl)phenyl]acetamide
CID 5137262
N-[3-(1H-benzimidazol-2-yl)-2-methylphenyl]-2-methyl-2-phenoxypropanamide
CID 30308665
2-[[2-(5-methyl-1H-pyrazol-3-yl)phenyl]hydrazinylidene]propanedinitrile
CID 169339231
2-[[3-(hydroxymethyl)-2-methylphenyl]hydrazinylidene]propanedinitrile
CID 169337771
2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]hydrazinylidene]propanedinitrile
CID 169341585
N-[3-(1H-benzimidazol-2-yl)-2-methylphenyl]-2-(4-chlorophenoxy)-2-methylpropanamide
CID 30308671
N-[2-(1H-benzimidazol-2-yl)phenyl]-4-cyanobenzamide
CID 739930
(2E)-N-(2-methoxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 135548549
N-(2-chloroanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 3576719
(2E)-N-(2-fluoroanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 135851014

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1H-benzimidazol-2-yl)-2-methylphenyl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[3-(1H-benzimidazol-2-yl)-2-methylphenyl]hydrazinylidene]propanedinitrile (CID 169340538) is 2-[[3-(1H-benzimidazol-2-yl)-2-methylphenyl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-(1H-benzimidazol-2-yl)-2-methylphenyl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[3-(1H-benzimidazol-2-yl)-2-methylphenyl]hydrazinylidene]propanedinitrile is Cc1c(NN=C(C#N)C#N)cccc1-c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[[3-(1H-benzimidazol-2-yl)-2-methylphenyl]hydrazinylidene]propanedinitrile?
The InChIKey is XWTZRLISSRQDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6/c1-11-13(17-20-15-6-2-3-7-16(15)21-17)5-4-8-14(11)23-22-12(9-18)10-19/h2-8,23H,1H3,(H,20,21).
What are the key properties of 2-[[3-(1H-benzimidazol-2-yl)-2-methylphenyl]hydrazinylidene]propanedinitrile?
2-[[3-(1H-benzimidazol-2-yl)-2-methylphenyl]hydrazinylidene]propanedinitrile has a molecular weight of 300.33 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1H-benzimidazol-2-yl)-2-methylphenyl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169340538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).