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

C17H21N3O — CID 79756125

IUPAC1-tert-butyl-2-(2-methyloxolan-3-yl)benzimidazole-5-carbonitrile
SMILESCC1OCCC1c1nc2cc(C#N)ccc2n1C(C)(C)C
InChIInChI=1S/C17H21N3O/c1-11-13(7-8-21-11)16-19-14-9-12(10-18)5-6-15(14)20(16)17(2,3)4/h5-6,9,11,13H,7-8H2,1-4H3
InChIKeyKZRLAZBMXSLMTA-UHFFFAOYSA-N
MW283.38 g/mol
LogP3.56
Rot. Bonds1

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

1-tert-butyl-2-(2-methyloxolan-3-yl)benzimidazole-5-carbonitrile (PubChem CID 79756125) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 1-tert-butyl-2-(2-methyloxolan-3-yl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name1-tert-butyl-2-(2-methyloxolan-3-yl)benzimidazole-5-carbonitrile
PubChem CID79756125
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name1-tert-butyl-2-(2-methyloxolan-3-yl)benzimidazole-5-carbonitrile
SMILESCC1OCCC1c1nc2cc(C#N)ccc2n1C(C)(C)C
InChIInChI=1S/C17H21N3O/c1-11-13(7-8-21-11)16-19-14-9-12(10-18)5-6-15(14)20(16)17(2,3)4/h5-6,9,11,13H,7-8H2,1-4H3
InChIKeyKZRLAZBMXSLMTA-UHFFFAOYSA-N
XLogP3.56
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(2-methyloxolan-3-yl)benzimidazole-5-carbonitrile?
The IUPAC name of 1-tert-butyl-2-(2-methyloxolan-3-yl)benzimidazole-5-carbonitrile (CID 79756125) is 1-tert-butyl-2-(2-methyloxolan-3-yl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 1-tert-butyl-2-(2-methyloxolan-3-yl)benzimidazole-5-carbonitrile?
The canonical SMILES for 1-tert-butyl-2-(2-methyloxolan-3-yl)benzimidazole-5-carbonitrile is CC1OCCC1c1nc2cc(C#N)ccc2n1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-(2-methyloxolan-3-yl)benzimidazole-5-carbonitrile?
The InChIKey is KZRLAZBMXSLMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-11-13(7-8-21-11)16-19-14-9-12(10-18)5-6-15(14)20(16)17(2,3)4/h5-6,9,11,13H,7-8H2,1-4H3.
What are the key properties of 1-tert-butyl-2-(2-methyloxolan-3-yl)benzimidazole-5-carbonitrile?
1-tert-butyl-2-(2-methyloxolan-3-yl)benzimidazole-5-carbonitrile has a molecular weight of 283.38 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(2-methyloxolan-3-yl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 79756125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).