3-[3-(2-cyanoethyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]propanenitrile

C13H20N4 — CID 22959847

IUPAC3-[3-(2-cyanoethyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]propanenitrile
SMILESN#CCCN1CN(CCC#N)C2CCCCC21
InChIInChI=1S/C13H20N4/c14-7-3-9-16-11-17(10-4-8-15)13-6-2-1-5-12(13)16/h12-13H,1-6,9-11H2
InChIKeyVGEMHHRPSUCYLF-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.70
Rot. Bonds4

About 3-[3-(2-cyanoethyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]propanenitrile

3-[3-(2-cyanoethyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]propanenitrile (PubChem CID 22959847) has the molecular formula C13H20N4 and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-[3-(2-cyanoethyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(2-cyanoethyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]propanenitrile
PubChem CID22959847
Molecular FormulaC13H20N4
Molecular Weight232.33 g/mol
Exact Mass232.17
IUPAC Name3-[3-(2-cyanoethyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]propanenitrile
SMILESN#CCCN1CN(CCC#N)C2CCCCC21
InChIInChI=1S/C13H20N4/c14-7-3-9-16-11-17(10-4-8-15)13-6-2-1-5-12(13)16/h12-13H,1-6,9-11H2
InChIKeyVGEMHHRPSUCYLF-UHFFFAOYSA-N
XLogP1.70
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-cyanoethyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]propanenitrile?
The IUPAC name of 3-[3-(2-cyanoethyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]propanenitrile (CID 22959847) is 3-[3-(2-cyanoethyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-(2-cyanoethyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-(2-cyanoethyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]propanenitrile is N#CCCN1CN(CCC#N)C2CCCCC21.
What is the InChIKey of 3-[3-(2-cyanoethyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]propanenitrile?
The InChIKey is VGEMHHRPSUCYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4/c14-7-3-9-16-11-17(10-4-8-15)13-6-2-1-5-12(13)16/h12-13H,1-6,9-11H2.
What are the key properties of 3-[3-(2-cyanoethyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]propanenitrile?
3-[3-(2-cyanoethyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]propanenitrile has a molecular weight of 232.33 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-cyanoethyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]propanenitrile is sourced from PubChem (CID 22959847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).