3-methyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole

C8H16N2 — CID 44558698

IUPAC3-methyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole
SMILESCN1CNC2CCCCC21
InChIInChI=1S/C8H16N2/c1-10-6-9-7-4-2-3-5-8(7)10/h7-9H,2-6H2,1H3
InChIKeyOGQWESWVTKEQQQ-UHFFFAOYSA-N
MW140.23 g/mol
LogP0.79
Rot. Bonds

About 3-methyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole

3-methyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole (PubChem CID 44558698) has the molecular formula C8H16N2 and a molecular weight of 140.23 g/mol. Its IUPAC name is 3-methyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole.

Molecular Properties

Compound Name3-methyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole
PubChem CID44558698
Molecular FormulaC8H16N2
Molecular Weight140.23 g/mol
Exact Mass140.13
IUPAC Name3-methyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole
SMILESCN1CNC2CCCCC21
InChIInChI=1S/C8H16N2/c1-10-6-9-7-4-2-3-5-8(7)10/h7-9H,2-6H2,1H3
InChIKeyOGQWESWVTKEQQQ-UHFFFAOYSA-N
XLogP0.79
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole?
The IUPAC name of 3-methyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole (CID 44558698) is 3-methyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole.
What is the SMILES notation for 3-methyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole?
The canonical SMILES for 3-methyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole is CN1CNC2CCCCC21.
What is the InChIKey of 3-methyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole?
The InChIKey is OGQWESWVTKEQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2/c1-10-6-9-7-4-2-3-5-8(7)10/h7-9H,2-6H2,1H3.
What are the key properties of 3-methyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole?
3-methyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole has a molecular weight of 140.23 g/mol, XLogP of 0.79, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole is sourced from PubChem (CID 44558698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).