2-tert-butyl-3a,7a-dihydro-1H-benzimidazole

C11H16N2 — CID 118391892

IUPAC2-tert-butyl-3a,7a-dihydro-1H-benzimidazole
SMILESCC(C)(C)C1=NC2C=CC=CC2N1
InChIInChI=1S/C11H16N2/c1-11(2,3)10-12-8-6-4-5-7-9(8)13-10/h4-9H,1-3H3,(H,12,13)
InChIKeyRYFVGIVSPRHCRD-UHFFFAOYSA-N
MW176.26 g/mol
LogP1.90
Rot. Bonds

About 2-tert-butyl-3a,7a-dihydro-1H-benzimidazole

2-tert-butyl-3a,7a-dihydro-1H-benzimidazole (PubChem CID 118391892) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 2-tert-butyl-3a,7a-dihydro-1H-benzimidazole.

Molecular Properties

Compound Name2-tert-butyl-3a,7a-dihydro-1H-benzimidazole
PubChem CID118391892
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name2-tert-butyl-3a,7a-dihydro-1H-benzimidazole
SMILESCC(C)(C)C1=NC2C=CC=CC2N1
InChIInChI=1S/C11H16N2/c1-11(2,3)10-12-8-6-4-5-7-9(8)13-10/h4-9H,1-3H3,(H,12,13)
InChIKeyRYFVGIVSPRHCRD-UHFFFAOYSA-N
XLogP1.90
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3a,7a-dihydro-1H-benzimidazole?
The IUPAC name of 2-tert-butyl-3a,7a-dihydro-1H-benzimidazole (CID 118391892) is 2-tert-butyl-3a,7a-dihydro-1H-benzimidazole.
What is the SMILES notation for 2-tert-butyl-3a,7a-dihydro-1H-benzimidazole?
The canonical SMILES for 2-tert-butyl-3a,7a-dihydro-1H-benzimidazole is CC(C)(C)C1=NC2C=CC=CC2N1.
What is the InChIKey of 2-tert-butyl-3a,7a-dihydro-1H-benzimidazole?
The InChIKey is RYFVGIVSPRHCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-11(2,3)10-12-8-6-4-5-7-9(8)13-10/h4-9H,1-3H3,(H,12,13).
What are the key properties of 2-tert-butyl-3a,7a-dihydro-1H-benzimidazole?
2-tert-butyl-3a,7a-dihydro-1H-benzimidazole has a molecular weight of 176.26 g/mol, XLogP of 1.90, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3a,7a-dihydro-1H-benzimidazole is sourced from PubChem (CID 118391892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).