2-(2-hydroxypropan-2-yl)-1-methylbenzimidazole-4-carbonitrile

C12H13N3O — CID 104720721

IUPAC2-(2-hydroxypropan-2-yl)-1-methylbenzimidazole-4-carbonitrile
SMILESCn1c(C(C)(C)O)nc2c(C#N)cccc21
InChIInChI=1S/C12H13N3O/c1-12(2,16)11-14-10-8(7-13)5-4-6-9(10)15(11)3/h4-6,16H,1-3H3
InChIKeyOXPITQNFTIQDEL-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.67
Rot. Bonds1

About 2-(2-hydroxypropan-2-yl)-1-methylbenzimidazole-4-carbonitrile

2-(2-hydroxypropan-2-yl)-1-methylbenzimidazole-4-carbonitrile (PubChem CID 104720721) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 2-(2-hydroxypropan-2-yl)-1-methylbenzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(2-hydroxypropan-2-yl)-1-methylbenzimidazole-4-carbonitrile
PubChem CID104720721
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name2-(2-hydroxypropan-2-yl)-1-methylbenzimidazole-4-carbonitrile
SMILESCn1c(C(C)(C)O)nc2c(C#N)cccc21
InChIInChI=1S/C12H13N3O/c1-12(2,16)11-14-10-8(7-13)5-4-6-9(10)15(11)3/h4-6,16H,1-3H3
InChIKeyOXPITQNFTIQDEL-UHFFFAOYSA-N
XLogP1.67
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2-hydroxypropan-2-yl)-1-methylbenzimidazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,2-dimethylpropyl)-1-methylbenzimidazole-4-carbonitrile
CID 113445193
1-methyl-2-pentan-3-ylbenzimidazole-4-carbonitrile
CID 104720828
2-(4-iodophenyl)-1-methylbenzimidazole-4-carbonitrile
CID 104720981
2-(2,4-dibromophenyl)-1-methylbenzimidazole-4-carbonitrile
CID 107941821
2-(3,5-dichlorophenyl)-1-methylbenzimidazole-4-carbonitrile
CID 104720958
1-methyl-2-(3-methyl-1,2-oxazol-5-yl)benzimidazole-4-carbonitrile
CID 113445212
1-methyl-2-(3-methylfuran-2-yl)benzimidazole-4-carbonitrile
CID 104720919
2-[4-(dimethylamino)phenyl]-1-methylbenzimidazole-4-carbonitrile
CID 104720831
2-(5-bromothiophen-2-yl)-1-methylbenzimidazole-4-carbonitrile
CID 113445205
1-methyl-2-(1-methyltriazol-4-yl)benzimidazole-4-carbonitrile
CID 112735729
1-methyl-2-(1,3,5-trimethylpyrazol-4-yl)benzimidazole-4-carbonitrile
CID 104720742
2-[(2-chlorophenyl)methyl]-1-methylbenzimidazole-4-carbonitrile
CID 104720876

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxypropan-2-yl)-1-methylbenzimidazole-4-carbonitrile?
The IUPAC name of 2-(2-hydroxypropan-2-yl)-1-methylbenzimidazole-4-carbonitrile (CID 104720721) is 2-(2-hydroxypropan-2-yl)-1-methylbenzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(2-hydroxypropan-2-yl)-1-methylbenzimidazole-4-carbonitrile?
The canonical SMILES for 2-(2-hydroxypropan-2-yl)-1-methylbenzimidazole-4-carbonitrile is Cn1c(C(C)(C)O)nc2c(C#N)cccc21.
What is the InChIKey of 2-(2-hydroxypropan-2-yl)-1-methylbenzimidazole-4-carbonitrile?
The InChIKey is OXPITQNFTIQDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-12(2,16)11-14-10-8(7-13)5-4-6-9(10)15(11)3/h4-6,16H,1-3H3.
What are the key properties of 2-(2-hydroxypropan-2-yl)-1-methylbenzimidazole-4-carbonitrile?
2-(2-hydroxypropan-2-yl)-1-methylbenzimidazole-4-carbonitrile has a molecular weight of 215.26 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxypropan-2-yl)-1-methylbenzimidazole-4-carbonitrile is sourced from PubChem (CID 104720721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).