1-tert-butyl-2-(1-hydroxyethyl)benzimidazole-5-carbonitrile

C14H17N3O — CID 65040421

IUPAC1-tert-butyl-2-(1-hydroxyethyl)benzimidazole-5-carbonitrile
SMILESCC(O)c1nc2cc(C#N)ccc2n1C(C)(C)C
InChIInChI=1S/C14H17N3O/c1-9(18)13-16-11-7-10(8-15)5-6-12(11)17(13)14(2,3)4/h5-7,9,18H,1-4H3
InChIKeyAZLCSEBUHPJPLB-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.72
Rot. Bonds1

About 1-tert-butyl-2-(1-hydroxyethyl)benzimidazole-5-carbonitrile

1-tert-butyl-2-(1-hydroxyethyl)benzimidazole-5-carbonitrile (PubChem CID 65040421) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 1-tert-butyl-2-(1-hydroxyethyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name1-tert-butyl-2-(1-hydroxyethyl)benzimidazole-5-carbonitrile
PubChem CID65040421
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name1-tert-butyl-2-(1-hydroxyethyl)benzimidazole-5-carbonitrile
SMILESCC(O)c1nc2cc(C#N)ccc2n1C(C)(C)C
InChIInChI=1S/C14H17N3O/c1-9(18)13-16-11-7-10(8-15)5-6-12(11)17(13)14(2,3)4/h5-7,9,18H,1-4H3
InChIKeyAZLCSEBUHPJPLB-UHFFFAOYSA-N
XLogP2.72
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-tert-butyl-2-(3-methylbutan-2-yl)benzimidazole-5-carbonitrile
CID 65040182
2-butan-2-yl-1-tert-butylbenzimidazole-5-carbonitrile
CID 65040751
1-tert-butyl-2-(2-hydroxypropan-2-yl)benzimidazole-5-carbonitrile
CID 65040562
1-cyclopropyl-2-[(1S)-1-hydroxyethyl]benzimidazole-5-carbonitrile
CID 66263871
2-[(1S)-1-hydroxyethyl]-1-propylbenzimidazole-5-carbonitrile
CID 66263869
2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-methylbenzimidazole-5-carbonitrile
CID 103311163
1-tert-butyl-2-[2-(dimethylamino)ethyl]benzimidazole-5-carbonitrile
CID 65040704
1-ethyl-2-propan-2-ylbenzimidazole-5-carbonitrile
CID 65040248
1-tert-butyl-2-(1,4-dioxan-2-yl)benzimidazole-5-carbonitrile
CID 65040513
1-tert-butyl-2-(4-methylthiadiazol-5-yl)benzimidazole-5-carbonitrile
CID 65203764
1-tert-butyl-2-(thiolan-3-yl)benzimidazole-5-carbonitrile
CID 65040611
1-tert-butyl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonitrile
CID 65039997

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(1-hydroxyethyl)benzimidazole-5-carbonitrile?
The IUPAC name of 1-tert-butyl-2-(1-hydroxyethyl)benzimidazole-5-carbonitrile (CID 65040421) is 1-tert-butyl-2-(1-hydroxyethyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 1-tert-butyl-2-(1-hydroxyethyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 1-tert-butyl-2-(1-hydroxyethyl)benzimidazole-5-carbonitrile is CC(O)c1nc2cc(C#N)ccc2n1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-(1-hydroxyethyl)benzimidazole-5-carbonitrile?
The InChIKey is AZLCSEBUHPJPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-9(18)13-16-11-7-10(8-15)5-6-12(11)17(13)14(2,3)4/h5-7,9,18H,1-4H3.
What are the key properties of 1-tert-butyl-2-(1-hydroxyethyl)benzimidazole-5-carbonitrile?
1-tert-butyl-2-(1-hydroxyethyl)benzimidazole-5-carbonitrile has a molecular weight of 243.31 g/mol, XLogP of 2.72, 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-(1-hydroxyethyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 65040421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).