3-[5-(3H-benzimidazol-5-yl)-1H-imidazol-2-yl]propanenitrile

C13H11N5 — CID 116880189

IUPAC3-[5-(3H-benzimidazol-5-yl)-1H-imidazol-2-yl]propanenitrile
SMILESN#CCCc1ncc(-c2ccc3nc[nH]c3c2)[nH]1
InChIInChI=1S/C13H11N5/c14-5-1-2-13-15-7-12(18-13)9-3-4-10-11(6-9)17-8-16-10/h3-4,6-8H,1-2H2,(H,15,18)(H,16,17)
InChIKeyOQIRFBPAHUXBDO-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.41
Rot. Bonds3

About 3-[5-(3H-benzimidazol-5-yl)-1H-imidazol-2-yl]propanenitrile

3-[5-(3H-benzimidazol-5-yl)-1H-imidazol-2-yl]propanenitrile (PubChem CID 116880189) has the molecular formula C13H11N5 and a molecular weight of 237.27 g/mol. Its IUPAC name is 3-[5-(3H-benzimidazol-5-yl)-1H-imidazol-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-(3H-benzimidazol-5-yl)-1H-imidazol-2-yl]propanenitrile
PubChem CID116880189
Molecular FormulaC13H11N5
Molecular Weight237.27 g/mol
Exact Mass237.10
IUPAC Name3-[5-(3H-benzimidazol-5-yl)-1H-imidazol-2-yl]propanenitrile
SMILESN#CCCc1ncc(-c2ccc3nc[nH]c3c2)[nH]1
InChIInChI=1S/C13H11N5/c14-5-1-2-13-15-7-12(18-13)9-3-4-10-11(6-9)17-8-16-10/h3-4,6-8H,1-2H2,(H,15,18)(H,16,17)
InChIKeyOQIRFBPAHUXBDO-UHFFFAOYSA-N
XLogP2.41
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-(3H-benzimidazol-5-yl)-1H-imidazol-2-yl]methyl]propan-2-amine
CID 116877363
3-[5-(3H-benzimidazol-5-yl)-1H-imidazol-2-yl]-2,2-dimethylpropan-1-amine
CID 116877211
3-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]propanenitrile
CID 116880138
3-[5-(4-ethylphenyl)-1H-imidazol-2-yl]propanenitrile
CID 116880113
6-[2-(pyrrolidin-2-ylmethyl)-1H-imidazol-5-yl]-1H-benzimidazole
CID 116877618
4-[4-(3H-benzimidazol-5-yl)-1,3-thiazol-2-yl]butanenitrile
CID 116968976
3-[5-(4-propan-2-yloxyphenyl)-1H-imidazol-2-yl]propanenitrile
CID 116880162
3-[5-(3,4-dihydro-2H-chromen-6-yl)-1H-imidazol-2-yl]propanenitrile
CID 116880179
4-(3H-benzimidazol-5-yloxy)butanenitrile
CID 84816220
6-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-1H-benzimidazole
CID 141365905
4-[3H-benzimidazol-5-yl(methyl)amino]butanenitrile
CID 115231610
3-[5-(2-methyl-5-propan-2-ylphenyl)-1H-imidazol-2-yl]propanenitrile
CID 116880178

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3H-benzimidazol-5-yl)-1H-imidazol-2-yl]propanenitrile?
The IUPAC name of 3-[5-(3H-benzimidazol-5-yl)-1H-imidazol-2-yl]propanenitrile (CID 116880189) is 3-[5-(3H-benzimidazol-5-yl)-1H-imidazol-2-yl]propanenitrile.
What is the SMILES notation for 3-[5-(3H-benzimidazol-5-yl)-1H-imidazol-2-yl]propanenitrile?
The canonical SMILES for 3-[5-(3H-benzimidazol-5-yl)-1H-imidazol-2-yl]propanenitrile is N#CCCc1ncc(-c2ccc3nc[nH]c3c2)[nH]1.
What is the InChIKey of 3-[5-(3H-benzimidazol-5-yl)-1H-imidazol-2-yl]propanenitrile?
The InChIKey is OQIRFBPAHUXBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5/c14-5-1-2-13-15-7-12(18-13)9-3-4-10-11(6-9)17-8-16-10/h3-4,6-8H,1-2H2,(H,15,18)(H,16,17).
What are the key properties of 3-[5-(3H-benzimidazol-5-yl)-1H-imidazol-2-yl]propanenitrile?
3-[5-(3H-benzimidazol-5-yl)-1H-imidazol-2-yl]propanenitrile has a molecular weight of 237.27 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3H-benzimidazol-5-yl)-1H-imidazol-2-yl]propanenitrile is sourced from PubChem (CID 116880189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).