1-tert-butyl-2-(3-methylbutan-2-yl)benzimidazole-5-carbonitrile

C17H23N3 — CID 65040182

IUPAC1-tert-butyl-2-(3-methylbutan-2-yl)benzimidazole-5-carbonitrile
SMILESCC(C)C(C)c1nc2cc(C#N)ccc2n1C(C)(C)C
InChIInChI=1S/C17H23N3/c1-11(2)12(3)16-19-14-9-13(10-18)7-8-15(14)20(16)17(4,5)6/h7-9,11-12H,1-6H3
InChIKeyKIPKOSJDODZOPH-UHFFFAOYSA-N
MW269.39 g/mol
LogP4.42
Rot. Bonds2

About 1-tert-butyl-2-(3-methylbutan-2-yl)benzimidazole-5-carbonitrile

1-tert-butyl-2-(3-methylbutan-2-yl)benzimidazole-5-carbonitrile (PubChem CID 65040182) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is 1-tert-butyl-2-(3-methylbutan-2-yl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name1-tert-butyl-2-(3-methylbutan-2-yl)benzimidazole-5-carbonitrile
PubChem CID65040182
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC Name1-tert-butyl-2-(3-methylbutan-2-yl)benzimidazole-5-carbonitrile
SMILESCC(C)C(C)c1nc2cc(C#N)ccc2n1C(C)(C)C
InChIInChI=1S/C17H23N3/c1-11(2)12(3)16-19-14-9-13(10-18)7-8-15(14)20(16)17(4,5)6/h7-9,11-12H,1-6H3
InChIKeyKIPKOSJDODZOPH-UHFFFAOYSA-N
XLogP4.42
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(3-methylbutan-2-yl)benzimidazole-5-carbonitrile?
The IUPAC name of 1-tert-butyl-2-(3-methylbutan-2-yl)benzimidazole-5-carbonitrile (CID 65040182) is 1-tert-butyl-2-(3-methylbutan-2-yl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 1-tert-butyl-2-(3-methylbutan-2-yl)benzimidazole-5-carbonitrile?
The canonical SMILES for 1-tert-butyl-2-(3-methylbutan-2-yl)benzimidazole-5-carbonitrile is CC(C)C(C)c1nc2cc(C#N)ccc2n1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-(3-methylbutan-2-yl)benzimidazole-5-carbonitrile?
The InChIKey is KIPKOSJDODZOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3/c1-11(2)12(3)16-19-14-9-13(10-18)7-8-15(14)20(16)17(4,5)6/h7-9,11-12H,1-6H3.
What are the key properties of 1-tert-butyl-2-(3-methylbutan-2-yl)benzimidazole-5-carbonitrile?
1-tert-butyl-2-(3-methylbutan-2-yl)benzimidazole-5-carbonitrile has a molecular weight of 269.39 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(3-methylbutan-2-yl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 65040182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).