tert-butyl 5-[2-(dicyanomethylidene)hydrazinyl]benzimidazole-1-carboxylate

C15H14N6O2 — CID 169341046

IUPACtert-butyl 5-[2-(dicyanomethylidene)hydrazinyl]benzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc2cc(NN=C(C#N)C#N)ccc21
InChIInChI=1S/C15H14N6O2/c1-15(2,3)23-14(22)21-9-18-12-6-10(4-5-13(12)21)19-20-11(7-16)8-17/h4-6,9,19H,1-3H3
InChIKeyXLEPUSQRIXRPGM-UHFFFAOYSA-N
MW310.32 g/mol
LogP2.63
Rot. Bonds2

About tert-butyl 5-[2-(dicyanomethylidene)hydrazinyl]benzimidazole-1-carboxylate

tert-butyl 5-[2-(dicyanomethylidene)hydrazinyl]benzimidazole-1-carboxylate (PubChem CID 169341046) has the molecular formula C15H14N6O2 and a molecular weight of 310.32 g/mol. Its IUPAC name is tert-butyl 5-[2-(dicyanomethylidene)hydrazinyl]benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-(dicyanomethylidene)hydrazinyl]benzimidazole-1-carboxylate
PubChem CID169341046
Molecular FormulaC15H14N6O2
Molecular Weight310.32 g/mol
Exact Mass310.12
IUPAC Nametert-butyl 5-[2-(dicyanomethylidene)hydrazinyl]benzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc2cc(NN=C(C#N)C#N)ccc21
InChIInChI=1S/C15H14N6O2/c1-15(2,3)23-14(22)21-9-18-12-6-10(4-5-13(12)21)19-20-11(7-16)8-17/h4-6,9,19H,1-3H3
InChIKeyXLEPUSQRIXRPGM-UHFFFAOYSA-N
XLogP2.63
TPSA116.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-(dicyanomethylidene)hydrazinyl]benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[2-(dicyanomethylidene)hydrazinyl]benzimidazole-1-carboxylate (CID 169341046) is tert-butyl 5-[2-(dicyanomethylidene)hydrazinyl]benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-(dicyanomethylidene)hydrazinyl]benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[2-(dicyanomethylidene)hydrazinyl]benzimidazole-1-carboxylate is CC(C)(C)OC(=O)n1cnc2cc(NN=C(C#N)C#N)ccc21.
What is the InChIKey of tert-butyl 5-[2-(dicyanomethylidene)hydrazinyl]benzimidazole-1-carboxylate?
The InChIKey is XLEPUSQRIXRPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O2/c1-15(2,3)23-14(22)21-9-18-12-6-10(4-5-13(12)21)19-20-11(7-16)8-17/h4-6,9,19H,1-3H3.
What are the key properties of tert-butyl 5-[2-(dicyanomethylidene)hydrazinyl]benzimidazole-1-carboxylate?
tert-butyl 5-[2-(dicyanomethylidene)hydrazinyl]benzimidazole-1-carboxylate has a molecular weight of 310.32 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-(dicyanomethylidene)hydrazinyl]benzimidazole-1-carboxylate is sourced from PubChem (CID 169341046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).