1-cyclopropyl-6-isocyano-2-(6-methylpyridazin-4-yl)benzimidazole

C16H13N5 — CID 140883856

IUPAC1-cyclopropyl-6-isocyano-2-(6-methylpyridazin-4-yl)benzimidazole
SMILES[C-]#[N+]c1ccc2nc(-c3cnnc(C)c3)n(C3CC3)c2c1
InChIInChI=1S/C16H13N5/c1-10-7-11(9-18-20-10)16-19-14-6-3-12(17-2)8-15(14)21(16)13-4-5-13/h3,6-9,13H,4-5H2,1H3
InChIKeyCLLWRRHQDDDEOP-UHFFFAOYSA-N
MW275.32 g/mol
LogP3.69
Rot. Bonds2

About 1-cyclopropyl-6-isocyano-2-(6-methylpyridazin-4-yl)benzimidazole

1-cyclopropyl-6-isocyano-2-(6-methylpyridazin-4-yl)benzimidazole (PubChem CID 140883856) has the molecular formula C16H13N5 and a molecular weight of 275.32 g/mol. Its IUPAC name is 1-cyclopropyl-6-isocyano-2-(6-methylpyridazin-4-yl)benzimidazole.

Molecular Properties

Compound Name1-cyclopropyl-6-isocyano-2-(6-methylpyridazin-4-yl)benzimidazole
PubChem CID140883856
Molecular FormulaC16H13N5
Molecular Weight275.32 g/mol
Exact Mass275.12
IUPAC Name1-cyclopropyl-6-isocyano-2-(6-methylpyridazin-4-yl)benzimidazole
SMILES[C-]#[N+]c1ccc2nc(-c3cnnc(C)c3)n(C3CC3)c2c1
InChIInChI=1S/C16H13N5/c1-10-7-11(9-18-20-10)16-19-14-6-3-12(17-2)8-15(14)21(16)13-4-5-13/h3,6-9,13H,4-5H2,1H3
InChIKeyCLLWRRHQDDDEOP-UHFFFAOYSA-N
XLogP3.69
TPSA47.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-cyclopropyl-6-isocyano-2-(6-methylpyridazin-4-yl)benzimidazole?
The IUPAC name of 1-cyclopropyl-6-isocyano-2-(6-methylpyridazin-4-yl)benzimidazole (CID 140883856) is 1-cyclopropyl-6-isocyano-2-(6-methylpyridazin-4-yl)benzimidazole.
What is the SMILES notation for 1-cyclopropyl-6-isocyano-2-(6-methylpyridazin-4-yl)benzimidazole?
The canonical SMILES for 1-cyclopropyl-6-isocyano-2-(6-methylpyridazin-4-yl)benzimidazole is [C-]#[N+]c1ccc2nc(-c3cnnc(C)c3)n(C3CC3)c2c1.
What is the InChIKey of 1-cyclopropyl-6-isocyano-2-(6-methylpyridazin-4-yl)benzimidazole?
The InChIKey is CLLWRRHQDDDEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5/c1-10-7-11(9-18-20-10)16-19-14-6-3-12(17-2)8-15(14)21(16)13-4-5-13/h3,6-9,13H,4-5H2,1H3.
What are the key properties of 1-cyclopropyl-6-isocyano-2-(6-methylpyridazin-4-yl)benzimidazole?
1-cyclopropyl-6-isocyano-2-(6-methylpyridazin-4-yl)benzimidazole has a molecular weight of 275.32 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-isocyano-2-(6-methylpyridazin-4-yl)benzimidazole is sourced from PubChem (CID 140883856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).