6-isocyano-1-methyl-2-pyridin-4-ylbenzimidazole

C14H10N4 — CID 123955623

IUPAC6-isocyano-1-methyl-2-pyridin-4-ylbenzimidazole
SMILES[C-]#[N+]c1ccc2nc(-c3ccncc3)n(C)c2c1
InChIInChI=1S/C14H10N4/c1-15-11-3-4-12-13(9-11)18(2)14(17-12)10-5-7-16-8-6-10/h3-9H,2H3
InChIKeyNRNWUTOMHWSWTB-UHFFFAOYSA-N
MW234.26 g/mol
LogP3.19
Rot. Bonds1

About 6-isocyano-1-methyl-2-pyridin-4-ylbenzimidazole

6-isocyano-1-methyl-2-pyridin-4-ylbenzimidazole (PubChem CID 123955623) has the molecular formula C14H10N4 and a molecular weight of 234.26 g/mol. Its IUPAC name is 6-isocyano-1-methyl-2-pyridin-4-ylbenzimidazole.

Molecular Properties

Compound Name6-isocyano-1-methyl-2-pyridin-4-ylbenzimidazole
PubChem CID123955623
Molecular FormulaC14H10N4
Molecular Weight234.26 g/mol
Exact Mass234.09
IUPAC Name6-isocyano-1-methyl-2-pyridin-4-ylbenzimidazole
SMILES[C-]#[N+]c1ccc2nc(-c3ccncc3)n(C)c2c1
InChIInChI=1S/C14H10N4/c1-15-11-3-4-12-13(9-11)18(2)14(17-12)10-5-7-16-8-6-10/h3-9H,2H3
InChIKeyNRNWUTOMHWSWTB-UHFFFAOYSA-N
XLogP3.19
TPSA35.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-isocyano-1-methyl-2-pyridin-4-ylbenzimidazole?
The IUPAC name of 6-isocyano-1-methyl-2-pyridin-4-ylbenzimidazole (CID 123955623) is 6-isocyano-1-methyl-2-pyridin-4-ylbenzimidazole.
What is the SMILES notation for 6-isocyano-1-methyl-2-pyridin-4-ylbenzimidazole?
The canonical SMILES for 6-isocyano-1-methyl-2-pyridin-4-ylbenzimidazole is [C-]#[N+]c1ccc2nc(-c3ccncc3)n(C)c2c1.
What is the InChIKey of 6-isocyano-1-methyl-2-pyridin-4-ylbenzimidazole?
The InChIKey is NRNWUTOMHWSWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4/c1-15-11-3-4-12-13(9-11)18(2)14(17-12)10-5-7-16-8-6-10/h3-9H,2H3.
What are the key properties of 6-isocyano-1-methyl-2-pyridin-4-ylbenzimidazole?
6-isocyano-1-methyl-2-pyridin-4-ylbenzimidazole has a molecular weight of 234.26 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-1-methyl-2-pyridin-4-ylbenzimidazole is sourced from PubChem (CID 123955623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).