6-tert-butyl-3aH-benzimidazole

C11H14N2 — CID 90246613

IUPAC6-tert-butyl-3aH-benzimidazole
SMILESCC(C)(C)C1=CC2=NC=NC2C=C1
InChIInChI=1S/C11H14N2/c1-11(2,3)8-4-5-9-10(6-8)13-7-12-9/h4-7,9H,1-3H3
InChIKeyXQVWJMFBQCEAKS-UHFFFAOYSA-N
MW174.25 g/mol
LogP2.38
Rot. Bonds

About 6-tert-butyl-3aH-benzimidazole

6-tert-butyl-3aH-benzimidazole (PubChem CID 90246613) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 6-tert-butyl-3aH-benzimidazole.

Molecular Properties

Compound Name6-tert-butyl-3aH-benzimidazole
PubChem CID90246613
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name6-tert-butyl-3aH-benzimidazole
SMILESCC(C)(C)C1=CC2=NC=NC2C=C1
InChIInChI=1S/C11H14N2/c1-11(2,3)8-4-5-9-10(6-8)13-7-12-9/h4-7,9H,1-3H3
InChIKeyXQVWJMFBQCEAKS-UHFFFAOYSA-N
XLogP2.38
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-tert-butyl-3aH-benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3aH-benzimidazole?
The IUPAC name of 6-tert-butyl-3aH-benzimidazole (CID 90246613) is 6-tert-butyl-3aH-benzimidazole.
What is the SMILES notation for 6-tert-butyl-3aH-benzimidazole?
The canonical SMILES for 6-tert-butyl-3aH-benzimidazole is CC(C)(C)C1=CC2=NC=NC2C=C1.
What is the InChIKey of 6-tert-butyl-3aH-benzimidazole?
The InChIKey is XQVWJMFBQCEAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2/c1-11(2,3)8-4-5-9-10(6-8)13-7-12-9/h4-7,9H,1-3H3.
What are the key properties of 6-tert-butyl-3aH-benzimidazole?
6-tert-butyl-3aH-benzimidazole has a molecular weight of 174.25 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3aH-benzimidazole is sourced from PubChem (CID 90246613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).