1-tert-butyl-2-(2-hydroxypropan-2-yl)benzimidazole-5-carbonitrile

C15H19N3O — CID 65040562

IUPAC1-tert-butyl-2-(2-hydroxypropan-2-yl)benzimidazole-5-carbonitrile
SMILESCC(C)(O)c1nc2cc(C#N)ccc2n1C(C)(C)C
InChIInChI=1S/C15H19N3O/c1-14(2,3)18-12-7-6-10(9-16)8-11(12)17-13(18)15(4,5)19/h6-8,19H,1-5H3
InChIKeyGXVNWAOPTWADFF-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.89
Rot. Bonds1

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

1-tert-butyl-2-(2-hydroxypropan-2-yl)benzimidazole-5-carbonitrile (PubChem CID 65040562) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 1-tert-butyl-2-(2-hydroxypropan-2-yl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name1-tert-butyl-2-(2-hydroxypropan-2-yl)benzimidazole-5-carbonitrile
PubChem CID65040562
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name1-tert-butyl-2-(2-hydroxypropan-2-yl)benzimidazole-5-carbonitrile
SMILESCC(C)(O)c1nc2cc(C#N)ccc2n1C(C)(C)C
InChIInChI=1S/C15H19N3O/c1-14(2,3)18-12-7-6-10(9-16)8-11(12)17-13(18)15(4,5)19/h6-8,19H,1-5H3
InChIKeyGXVNWAOPTWADFF-UHFFFAOYSA-N
XLogP2.89
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(2-hydroxypropan-2-yl)benzimidazole-5-carbonitrile?
The IUPAC name of 1-tert-butyl-2-(2-hydroxypropan-2-yl)benzimidazole-5-carbonitrile (CID 65040562) is 1-tert-butyl-2-(2-hydroxypropan-2-yl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 1-tert-butyl-2-(2-hydroxypropan-2-yl)benzimidazole-5-carbonitrile?
The canonical SMILES for 1-tert-butyl-2-(2-hydroxypropan-2-yl)benzimidazole-5-carbonitrile is CC(C)(O)c1nc2cc(C#N)ccc2n1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-(2-hydroxypropan-2-yl)benzimidazole-5-carbonitrile?
The InChIKey is GXVNWAOPTWADFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-14(2,3)18-12-7-6-10(9-16)8-11(12)17-13(18)15(4,5)19/h6-8,19H,1-5H3.
What are the key properties of 1-tert-butyl-2-(2-hydroxypropan-2-yl)benzimidazole-5-carbonitrile?
1-tert-butyl-2-(2-hydroxypropan-2-yl)benzimidazole-5-carbonitrile has a molecular weight of 257.34 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(2-hydroxypropan-2-yl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 65040562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).