2-[[3-(1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile

C17H11N5 — CID 168544206

IUPAC2-[[3-(1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cccc(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C17H11N5/c18-9-12(10-19)11-20-14-5-3-4-13(8-14)17-21-15-6-1-2-7-16(15)22-17/h1-8,11,20H,(H,21,22)
InChIKeyAROMIALAJLFOST-UHFFFAOYSA-N
MW285.31 g/mol
LogP3.57
Rot. Bonds3

About 2-[[3-(1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile

2-[[3-(1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile (PubChem CID 168544206) has the molecular formula C17H11N5 and a molecular weight of 285.31 g/mol. Its IUPAC name is 2-[[3-(1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-(1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile
PubChem CID168544206
Molecular FormulaC17H11N5
Molecular Weight285.31 g/mol
Exact Mass285.10
IUPAC Name2-[[3-(1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cccc(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C17H11N5/c18-9-12(10-19)11-20-14-5-3-4-13(8-14)17-21-15-6-1-2-7-16(15)22-17/h1-8,11,20H,(H,21,22)
InChIKeyAROMIALAJLFOST-UHFFFAOYSA-N
XLogP3.57
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(1H-benzimidazol-2-yl)-2-methylanilino]methylidene]propanedinitrile
CID 168544141
2-(1H-benzimidazol-2-yl)-3-(3-methoxyanilino)prop-2-enenitrile
CID 3839843
N-[3-(1H-benzimidazol-2-yl)phenyl]-2-methylpropanamide
CID 763445
2-[(3-pyridin-4-ylanilino)methylidene]propanedinitrile
CID 168543709
N-[3-(1H-benzimidazol-2-yl)phenyl]-3,5-dimethylbenzamide
CID 969400
azane;2-phenyl-1H-benzimidazole
CID 172858780
2-phenyl-1H-benzimidazole;hydrobromide
CID 160835464
2-phenyl-1H-benzimidazole;zinc
CID 174639851
2-[[4-(6-nitro-1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile
CID 168544116
N-[3-(1H-benzimidazol-2-yl)phenyl]-2,6-difluorobenzamide
CID 3706187
2-phenyl-1H-benzimidazole;zirconium(4+);tetrachloride
CID 173061121
2-[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]-1H-benzimidazole
CID 12522580

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-(1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile (CID 168544206) is 2-[[3-(1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-(1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-(1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1cccc(-c2nc3ccccc3[nH]2)c1.
What is the InChIKey of 2-[[3-(1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile?
The InChIKey is AROMIALAJLFOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N5/c18-9-12(10-19)11-20-14-5-3-4-13(8-14)17-21-15-6-1-2-7-16(15)22-17/h1-8,11,20H,(H,21,22).
What are the key properties of 2-[[3-(1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile?
2-[[3-(1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile has a molecular weight of 285.31 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168544206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).