3-tert-butyl-6-methyl-1H-benzimidazol-2-one

C12H16N2O — CID 117207565

IUPAC3-tert-butyl-6-methyl-1H-benzimidazol-2-one
SMILESCc1ccc2c(c1)[nH]c(=O)n2C(C)(C)C
InChIInChI=1S/C12H16N2O/c1-8-5-6-10-9(7-8)13-11(15)14(10)12(2,3)4/h5-7H,1-4H3,(H,13,15)
InChIKeyATHMZLFOVTVBNV-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.39
Rot. Bonds

About 3-tert-butyl-6-methyl-1H-benzimidazol-2-one

3-tert-butyl-6-methyl-1H-benzimidazol-2-one (PubChem CID 117207565) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-tert-butyl-6-methyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-tert-butyl-6-methyl-1H-benzimidazol-2-one
PubChem CID117207565
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name3-tert-butyl-6-methyl-1H-benzimidazol-2-one
SMILESCc1ccc2c(c1)[nH]c(=O)n2C(C)(C)C
InChIInChI=1S/C12H16N2O/c1-8-5-6-10-9(7-8)13-11(15)14(10)12(2,3)4/h5-7H,1-4H3,(H,13,15)
InChIKeyATHMZLFOVTVBNV-UHFFFAOYSA-N
XLogP2.39
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-methyl-1H-benzimidazol-2-one?
The IUPAC name of 3-tert-butyl-6-methyl-1H-benzimidazol-2-one (CID 117207565) is 3-tert-butyl-6-methyl-1H-benzimidazol-2-one.
What is the SMILES notation for 3-tert-butyl-6-methyl-1H-benzimidazol-2-one?
The canonical SMILES for 3-tert-butyl-6-methyl-1H-benzimidazol-2-one is Cc1ccc2c(c1)[nH]c(=O)n2C(C)(C)C.
What is the InChIKey of 3-tert-butyl-6-methyl-1H-benzimidazol-2-one?
The InChIKey is ATHMZLFOVTVBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-8-5-6-10-9(7-8)13-11(15)14(10)12(2,3)4/h5-7H,1-4H3,(H,13,15).
What are the key properties of 3-tert-butyl-6-methyl-1H-benzimidazol-2-one?
3-tert-butyl-6-methyl-1H-benzimidazol-2-one has a molecular weight of 204.27 g/mol, XLogP of 2.39, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 117207565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).