6-isocyano-1-(3-methylphenyl)benzimidazole

C15H11N3 — CID 153430572

IUPAC6-isocyano-1-(3-methylphenyl)benzimidazole
SMILES[C-]#[N+]c1ccc2ncn(-c3cccc(C)c3)c2c1
InChIInChI=1S/C15H11N3/c1-11-4-3-5-13(8-11)18-10-17-14-7-6-12(16-2)9-15(14)18/h3-10H,1H3
InChIKeyXECXXGWJQACVKT-UHFFFAOYSA-N
MW233.27 g/mol
LogP3.88
Rot. Bonds1

About 6-isocyano-1-(3-methylphenyl)benzimidazole

6-isocyano-1-(3-methylphenyl)benzimidazole (PubChem CID 153430572) has the molecular formula C15H11N3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 6-isocyano-1-(3-methylphenyl)benzimidazole.

Molecular Properties

Compound Name6-isocyano-1-(3-methylphenyl)benzimidazole
PubChem CID153430572
Molecular FormulaC15H11N3
Molecular Weight233.27 g/mol
Exact Mass233.10
IUPAC Name6-isocyano-1-(3-methylphenyl)benzimidazole
SMILES[C-]#[N+]c1ccc2ncn(-c3cccc(C)c3)c2c1
InChIInChI=1S/C15H11N3/c1-11-4-3-5-13(8-11)18-10-17-14-7-6-12(16-2)9-15(14)18/h3-10H,1H3
InChIKeyXECXXGWJQACVKT-UHFFFAOYSA-N
XLogP3.88
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-isocyano-1-methyl-3-(3-methylphenyl)benzimidazol-1-ium
CID 153430471
5-azido-1-(3-methylphenyl)benzimidazole
CID 169325293
7-isocyano-1-methylquinoxalin-2-one
CID 88867086
2-[[1-(3-methylphenyl)benzimidazol-5-yl]hydrazinylidene]propanedinitrile
CID 169339187
6-isocyano-1-(methoxymethyl)benzimidazole
CID 140846012
1-(3,5-dimethylphenyl)benzimidazol-5-amine
CID 62508491
CID 149192166
CID 149192166
1-(3-methylphenyl)-N-propylbenzimidazole-5-carboxamide
CID 3279711
1-(2-chlorophenyl)-6-methylbenzimidazole
CID 58893460
8-chloro-1-(3-methylphenyl)imidazo[4,5-c]quinoline
CID 175243886
2-isocyano-6-methyl-9-phenylcarbazole
CID 140824455
2-cyano-N-[1-(3-methylphenyl)benzimidazol-5-yl]acetamide
CID 168521648

Frequently Asked Questions

What is the IUPAC name of 6-isocyano-1-(3-methylphenyl)benzimidazole?
The IUPAC name of 6-isocyano-1-(3-methylphenyl)benzimidazole (CID 153430572) is 6-isocyano-1-(3-methylphenyl)benzimidazole.
What is the SMILES notation for 6-isocyano-1-(3-methylphenyl)benzimidazole?
The canonical SMILES for 6-isocyano-1-(3-methylphenyl)benzimidazole is [C-]#[N+]c1ccc2ncn(-c3cccc(C)c3)c2c1.
What is the InChIKey of 6-isocyano-1-(3-methylphenyl)benzimidazole?
The InChIKey is XECXXGWJQACVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3/c1-11-4-3-5-13(8-11)18-10-17-14-7-6-12(16-2)9-15(14)18/h3-10H,1H3.
What are the key properties of 6-isocyano-1-(3-methylphenyl)benzimidazole?
6-isocyano-1-(3-methylphenyl)benzimidazole has a molecular weight of 233.27 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-1-(3-methylphenyl)benzimidazole is sourced from PubChem (CID 153430572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).