2-(3-propan-2-yloxyphenyl)-1H-benzimidazole-4-carbonitrile

C17H15N3O — CID 104720433

IUPAC2-(3-propan-2-yloxyphenyl)-1H-benzimidazole-4-carbonitrile
SMILESCC(C)Oc1cccc(-c2nc3c(C#N)cccc3[nH]2)c1
InChIInChI=1S/C17H15N3O/c1-11(2)21-14-7-3-5-12(9-14)17-19-15-8-4-6-13(10-18)16(15)20-17/h3-9,11H,1-2H3,(H,19,20)
InChIKeyXVDPHMCDXGSPTA-UHFFFAOYSA-N
MW277.33 g/mol
LogP3.89
Rot. Bonds3

About 2-(3-propan-2-yloxyphenyl)-1H-benzimidazole-4-carbonitrile

2-(3-propan-2-yloxyphenyl)-1H-benzimidazole-4-carbonitrile (PubChem CID 104720433) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is 2-(3-propan-2-yloxyphenyl)-1H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(3-propan-2-yloxyphenyl)-1H-benzimidazole-4-carbonitrile
PubChem CID104720433
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name2-(3-propan-2-yloxyphenyl)-1H-benzimidazole-4-carbonitrile
SMILESCC(C)Oc1cccc(-c2nc3c(C#N)cccc3[nH]2)c1
InChIInChI=1S/C17H15N3O/c1-11(2)21-14-7-3-5-12(9-14)17-19-15-8-4-6-13(10-18)16(15)20-17/h3-9,11H,1-2H3,(H,19,20)
InChIKeyXVDPHMCDXGSPTA-UHFFFAOYSA-N
XLogP3.89
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenyl-1H-benzimidazole-4-carbonitrile
CID 83412719
2-[3-(dimethylamino)phenyl]-1H-benzimidazole-4-carbonitrile
CID 104720365
5,6-dimethyl-2-(3-propan-2-yloxyphenyl)-1H-benzimidazole
CID 63399466
6-methyl-2-(3-propan-2-yloxyphenyl)-1H-benzimidazole
CID 19224771
2-(3-chloro-5-methylphenyl)-1H-benzimidazole-4-carbonitrile
CID 104720532
2-pyridazin-4-yl-1H-benzimidazole-4-carbonitrile
CID 104720647
2-(2,4,6-trimethylphenyl)-1H-benzimidazole-4-carbonitrile
CID 104720674
2-[3-(difluoromethoxy)phenyl]-1H-benzimidazol-4-amine
CID 63692783
2-(2,5-dimethylphenyl)-1H-benzimidazole-4-carbonitrile
CID 104720542
2-(2-bromo-5-methoxyphenyl)-1H-benzimidazole-4-carbonitrile
CID 104720650
2-(6-methyl-2-pyridinyl)-1H-benzimidazole-4-carbonitrile
CID 104720600
2-[2-(difluoromethoxy)phenyl]-1H-benzimidazole-4-carbonitrile
CID 104720431

Frequently Asked Questions

What is the IUPAC name of 2-(3-propan-2-yloxyphenyl)-1H-benzimidazole-4-carbonitrile?
The IUPAC name of 2-(3-propan-2-yloxyphenyl)-1H-benzimidazole-4-carbonitrile (CID 104720433) is 2-(3-propan-2-yloxyphenyl)-1H-benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(3-propan-2-yloxyphenyl)-1H-benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(3-propan-2-yloxyphenyl)-1H-benzimidazole-4-carbonitrile is CC(C)Oc1cccc(-c2nc3c(C#N)cccc3[nH]2)c1.
What is the InChIKey of 2-(3-propan-2-yloxyphenyl)-1H-benzimidazole-4-carbonitrile?
The InChIKey is XVDPHMCDXGSPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O/c1-11(2)21-14-7-3-5-12(9-14)17-19-15-8-4-6-13(10-18)16(15)20-17/h3-9,11H,1-2H3,(H,19,20).
What are the key properties of 2-(3-propan-2-yloxyphenyl)-1H-benzimidazole-4-carbonitrile?
2-(3-propan-2-yloxyphenyl)-1H-benzimidazole-4-carbonitrile has a molecular weight of 277.33 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propan-2-yloxyphenyl)-1H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 104720433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).