2-octyl-3aH-benzimidazole

C15H22N2 — CID 53401065

IUPAC2-octyl-3aH-benzimidazole
SMILESCCCCCCCCC1=NC2C=CC=CC2=N1
InChIInChI=1S/C15H22N2/c1-2-3-4-5-6-7-12-15-16-13-10-8-9-11-14(13)17-15/h8-11,13H,2-7,12H2,1H3
InChIKeyGDAVALUIIJVSNU-UHFFFAOYSA-N
MW230.36 g/mol
LogP4.08
Rot. Bonds7

About 2-octyl-3aH-benzimidazole

2-octyl-3aH-benzimidazole (PubChem CID 53401065) has the molecular formula C15H22N2 and a molecular weight of 230.36 g/mol. Its IUPAC name is 2-octyl-3aH-benzimidazole.

Molecular Properties

Compound Name2-octyl-3aH-benzimidazole
PubChem CID53401065
Molecular FormulaC15H22N2
Molecular Weight230.36 g/mol
Exact Mass230.18
IUPAC Name2-octyl-3aH-benzimidazole
SMILESCCCCCCCCC1=NC2C=CC=CC2=N1
InChIInChI=1S/C15H22N2/c1-2-3-4-5-6-7-12-15-16-13-10-8-9-11-14(13)17-15/h8-11,13H,2-7,12H2,1H3
InChIKeyGDAVALUIIJVSNU-UHFFFAOYSA-N
XLogP4.08
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.36
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-octyl-3aH-benzimidazole?
The IUPAC name of 2-octyl-3aH-benzimidazole (CID 53401065) is 2-octyl-3aH-benzimidazole.
What is the SMILES notation for 2-octyl-3aH-benzimidazole?
The canonical SMILES for 2-octyl-3aH-benzimidazole is CCCCCCCCC1=NC2C=CC=CC2=N1.
What is the InChIKey of 2-octyl-3aH-benzimidazole?
The InChIKey is GDAVALUIIJVSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2/c1-2-3-4-5-6-7-12-15-16-13-10-8-9-11-14(13)17-15/h8-11,13H,2-7,12H2,1H3.
What are the key properties of 2-octyl-3aH-benzimidazole?
2-octyl-3aH-benzimidazole has a molecular weight of 230.36 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-3aH-benzimidazole is sourced from PubChem (CID 53401065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).