2-cyclooctyl-3H-benzimidazole-5-carbonitrile

C16H19N3 — CID 79004189

IUPAC2-cyclooctyl-3H-benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2nc(C3CCCCCCC3)[nH]c2c1
InChIInChI=1S/C16H19N3/c17-11-12-8-9-14-15(10-12)19-16(18-14)13-6-4-2-1-3-5-7-13/h8-10,13H,1-7H2,(H,18,19)
InChIKeyOISZIRMUXIBAQC-UHFFFAOYSA-N
MW253.35 g/mol
LogP4.26
Rot. Bonds1

About 2-cyclooctyl-3H-benzimidazole-5-carbonitrile

2-cyclooctyl-3H-benzimidazole-5-carbonitrile (PubChem CID 79004189) has the molecular formula C16H19N3 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-cyclooctyl-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-cyclooctyl-3H-benzimidazole-5-carbonitrile
PubChem CID79004189
Molecular FormulaC16H19N3
Molecular Weight253.35 g/mol
Exact Mass253.16
IUPAC Name2-cyclooctyl-3H-benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2nc(C3CCCCCCC3)[nH]c2c1
InChIInChI=1S/C16H19N3/c17-11-12-8-9-14-15(10-12)19-16(18-14)13-6-4-2-1-3-5-7-13/h8-10,13H,1-7H2,(H,18,19)
InChIKeyOISZIRMUXIBAQC-UHFFFAOYSA-N
XLogP4.26
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclooctyl-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-cyclooctyl-3H-benzimidazole-5-carbonitrile (CID 79004189) is 2-cyclooctyl-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-cyclooctyl-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-cyclooctyl-3H-benzimidazole-5-carbonitrile is N#Cc1ccc2nc(C3CCCCCCC3)[nH]c2c1.
What is the InChIKey of 2-cyclooctyl-3H-benzimidazole-5-carbonitrile?
The InChIKey is OISZIRMUXIBAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3/c17-11-12-8-9-14-15(10-12)19-16(18-14)13-6-4-2-1-3-5-7-13/h8-10,13H,1-7H2,(H,18,19).
What are the key properties of 2-cyclooctyl-3H-benzimidazole-5-carbonitrile?
2-cyclooctyl-3H-benzimidazole-5-carbonitrile has a molecular weight of 253.35 g/mol, XLogP of 4.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclooctyl-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 79004189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).