3-tert-butyl-5-methyl-1H-benzimidazol-2-one

C12H16N2O — CID 117208328

IUPAC3-tert-butyl-5-methyl-1H-benzimidazol-2-one
SMILESCc1ccc2[nH]c(=O)n(C(C)(C)C)c2c1
InChIInChI=1S/C12H16N2O/c1-8-5-6-9-10(7-8)14(11(15)13-9)12(2,3)4/h5-7H,1-4H3,(H,13,15)
InChIKeyAFNNEDXOSGEZQX-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.39
Rot. Bonds

About 3-tert-butyl-5-methyl-1H-benzimidazol-2-one

3-tert-butyl-5-methyl-1H-benzimidazol-2-one (PubChem CID 117208328) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-tert-butyl-5-methyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-tert-butyl-5-methyl-1H-benzimidazol-2-one
PubChem CID117208328
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name3-tert-butyl-5-methyl-1H-benzimidazol-2-one
SMILESCc1ccc2[nH]c(=O)n(C(C)(C)C)c2c1
InChIInChI=1S/C12H16N2O/c1-8-5-6-9-10(7-8)14(11(15)13-9)12(2,3)4/h5-7H,1-4H3,(H,13,15)
InChIKeyAFNNEDXOSGEZQX-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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Related Compounds

3-tert-butyl-6-methyl-1H-benzimidazol-2-one
CID 117207565
3,5-dimethyl-1H-benzimidazol-2-one;molecular hydrogen
CID 144928810
[2,6-dimethyl-6-(6-methyl-2-oxo-3H-benzimidazol-1-yl)heptan-2-yl] carbamate
CID 172737757
6-methyl-2-oxo-3H-benzimidazole-1-carbonyl chloride
CID 21444777
3-tert-butyl-6-chloro-1H-benzimidazol-2-one
CID 117207566
6-bromo-3-tert-butyl-1H-benzimidazol-2-one
CID 117207567
3-butan-2-yl-5-methyl-1H-benzimidazol-2-one
CID 163842228
3-tert-butyl-6-propan-2-yl-1H-benzimidazol-2-one
CID 71028896
3-[(2-hydroxyphenyl)methyl]-5-methyl-1H-benzimidazol-2-one
CID 117208246
3-(3-chlorophenyl)-5-methyl-1H-benzimidazol-2-one
CID 117208339
5-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-benzimidazol-2-one
CID 118303086
3-(3-bromophenyl)-5-methyl-1H-benzimidazol-2-one
CID 117208340

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-methyl-1H-benzimidazol-2-one?
The IUPAC name of 3-tert-butyl-5-methyl-1H-benzimidazol-2-one (CID 117208328) is 3-tert-butyl-5-methyl-1H-benzimidazol-2-one.
What is the SMILES notation for 3-tert-butyl-5-methyl-1H-benzimidazol-2-one?
The canonical SMILES for 3-tert-butyl-5-methyl-1H-benzimidazol-2-one is Cc1ccc2[nH]c(=O)n(C(C)(C)C)c2c1.
What is the InChIKey of 3-tert-butyl-5-methyl-1H-benzimidazol-2-one?
The InChIKey is AFNNEDXOSGEZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-8-5-6-9-10(7-8)14(11(15)13-9)12(2,3)4/h5-7H,1-4H3,(H,13,15).
What are the key properties of 3-tert-butyl-5-methyl-1H-benzimidazol-2-one?
3-tert-butyl-5-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-5-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 117208328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).