1-(2-methylbutan-2-yl)pyrrole-2,5-diol

C9H15NO2 — CID 91014884

IUPAC1-(2-methylbutan-2-yl)pyrrole-2,5-diol
SMILESCCC(C)(C)n1c(O)ccc1O
InChIInChI=1S/C9H15NO2/c1-4-9(2,3)10-7(11)5-6-8(10)12/h5-6,11-12H,4H2,1-3H3
InChIKeyHXIPXHGQGQIUFR-UHFFFAOYSA-N
MW169.22 g/mol
LogP2.04
Rot. Bonds2

About 1-(2-methylbutan-2-yl)pyrrole-2,5-diol

1-(2-methylbutan-2-yl)pyrrole-2,5-diol (PubChem CID 91014884) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 1-(2-methylbutan-2-yl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-(2-methylbutan-2-yl)pyrrole-2,5-diol
PubChem CID91014884
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name1-(2-methylbutan-2-yl)pyrrole-2,5-diol
SMILESCCC(C)(C)n1c(O)ccc1O
InChIInChI=1S/C9H15NO2/c1-4-9(2,3)10-7(11)5-6-8(10)12/h5-6,11-12H,4H2,1-3H3
InChIKeyHXIPXHGQGQIUFR-UHFFFAOYSA-N
XLogP2.04
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methylpyrrole-2,5-diol
CID 21326740
1-(2,5-Dihydroxypyrrol-1-yl)propan-1-one
CID 53632841
(2,5-Dihydroxypyrrol-1-yl) hydrogen carbonate
CID 53696361
1-Iodopyrrole-2,5-diol
CID 53748320
1-Chloropyrrole-2,5-diol
CID 53783263
1-Hydroxypyrrole-2,5-diol
CID 53887891
1-(Hydroxymethyl)pyrrole-2,5-diol
CID 54060161
1-Ethylpyrrole-2,5-diol
CID 54068298
2,5-Dihydroxypyrrole-1-carbaldehyde
CID 54249812
[(2,5-Dihydroxypyrrol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium
CID 54294914
1-Pentylpyrrole-2,5-diol
CID 54382624
1-(2,5-Dihydroxypyrrol-1-yl)sulfanylpyrrole-2,5-diol
CID 54463532

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylbutan-2-yl)pyrrole-2,5-diol?
The IUPAC name of 1-(2-methylbutan-2-yl)pyrrole-2,5-diol (CID 91014884) is 1-(2-methylbutan-2-yl)pyrrole-2,5-diol.
What is the SMILES notation for 1-(2-methylbutan-2-yl)pyrrole-2,5-diol?
The canonical SMILES for 1-(2-methylbutan-2-yl)pyrrole-2,5-diol is CCC(C)(C)n1c(O)ccc1O.
What is the InChIKey of 1-(2-methylbutan-2-yl)pyrrole-2,5-diol?
The InChIKey is HXIPXHGQGQIUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-4-9(2,3)10-7(11)5-6-8(10)12/h5-6,11-12H,4H2,1-3H3.
What are the key properties of 1-(2-methylbutan-2-yl)pyrrole-2,5-diol?
1-(2-methylbutan-2-yl)pyrrole-2,5-diol has a molecular weight of 169.22 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbutan-2-yl)pyrrole-2,5-diol is sourced from PubChem (CID 91014884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).