1-tert-butyl-3,4-dimethylpyrrole-2,5-diol

C10H17NO2 — CID 91545353

IUPAC1-tert-butyl-3,4-dimethylpyrrole-2,5-diol
SMILESCc1c(C)c(O)n(C(C)(C)C)c1O
InChIInChI=1S/C10H17NO2/c1-6-7(2)9(13)11(8(6)12)10(3,4)5/h12-13H,1-5H3
InChIKeyAIGYELFIVAXFOD-UHFFFAOYSA-N
MW183.25 g/mol
LogP2.27
Rot. Bonds

About 1-tert-butyl-3,4-dimethylpyrrole-2,5-diol

1-tert-butyl-3,4-dimethylpyrrole-2,5-diol (PubChem CID 91545353) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 1-tert-butyl-3,4-dimethylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-tert-butyl-3,4-dimethylpyrrole-2,5-diol
PubChem CID91545353
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name1-tert-butyl-3,4-dimethylpyrrole-2,5-diol
SMILESCc1c(C)c(O)n(C(C)(C)C)c1O
InChIInChI=1S/C10H17NO2/c1-6-7(2)9(13)11(8(6)12)10(3,4)5/h12-13H,1-5H3
InChIKeyAIGYELFIVAXFOD-UHFFFAOYSA-N
XLogP2.27
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-Dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-2,5-diol
CID 90855816
3,4-Dimethyl-1-(trifluoromethyl)pyrrole-2,5-diol
CID 90883535
1-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-3,4-dimethylpyrrole-2,5-diol
CID 91287767
3,4-dimethyl-1H-pyrrole-2,5-diol
CID 53631232
(2,5-Dihydroxy-3,4-dimethylpyrrol-1-yl) acetate
CID 53764964
3-Ethenyl-1,4-dimethylpyrrole-2,5-diol
CID 53865610
1-(Hydroxymethyl)-3,4-dimethylpyrrole-2,5-diol
CID 54194747
1,3,4-Trimethylpyrrole-2,5-diol
CID 54321733
3,4-Dimethyl-1-propan-2-ylpyrrole-2,5-diol
CID 90692852
1-(3,3-Dimethylbutyl)-3,4-dimethylpyrrole-2,5-diol
CID 90750204
1-Cyclohexyl-3,4-dimethylpyrrole-2,5-diol
CID 90956359
1-(2-Methylbutan-2-yl)pyrrole-2,5-diol
CID 91014884

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,4-dimethylpyrrole-2,5-diol?
The IUPAC name of 1-tert-butyl-3,4-dimethylpyrrole-2,5-diol (CID 91545353) is 1-tert-butyl-3,4-dimethylpyrrole-2,5-diol.
What is the SMILES notation for 1-tert-butyl-3,4-dimethylpyrrole-2,5-diol?
The canonical SMILES for 1-tert-butyl-3,4-dimethylpyrrole-2,5-diol is Cc1c(C)c(O)n(C(C)(C)C)c1O.
What is the InChIKey of 1-tert-butyl-3,4-dimethylpyrrole-2,5-diol?
The InChIKey is AIGYELFIVAXFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-6-7(2)9(13)11(8(6)12)10(3,4)5/h12-13H,1-5H3.
What are the key properties of 1-tert-butyl-3,4-dimethylpyrrole-2,5-diol?
1-tert-butyl-3,4-dimethylpyrrole-2,5-diol has a molecular weight of 183.25 g/mol, XLogP of 2.27, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,4-dimethylpyrrole-2,5-diol is sourced from PubChem (CID 91545353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).