3-methyl-1-(2-methylpropyl)pyrrole-2,5-diol

C9H15NO2 — CID 90900019

IUPAC3-methyl-1-(2-methylpropyl)pyrrole-2,5-diol
SMILESCc1cc(O)n(CC(C)C)c1O
InChIInChI=1S/C9H15NO2/c1-6(2)5-10-8(11)4-7(3)9(10)12/h4,6,11-12H,5H2,1-3H3
InChIKeyWXYXHPZAOCKTAM-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.86
Rot. Bonds2

About 3-methyl-1-(2-methylpropyl)pyrrole-2,5-diol

3-methyl-1-(2-methylpropyl)pyrrole-2,5-diol (PubChem CID 90900019) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 3-methyl-1-(2-methylpropyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name3-methyl-1-(2-methylpropyl)pyrrole-2,5-diol
PubChem CID90900019
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name3-methyl-1-(2-methylpropyl)pyrrole-2,5-diol
SMILESCc1cc(O)n(CC(C)C)c1O
InChIInChI=1S/C9H15NO2/c1-6(2)5-10-8(11)4-7(3)9(10)12/h4,6,11-12H,5H2,1-3H3
InChIKeyWXYXHPZAOCKTAM-UHFFFAOYSA-N
XLogP1.86
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 ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methyl-1H-pyrrol-2-ol
CID 13795008
1-Methylpyrrole-2,5-diol
CID 21326740
1-(Hydroxymethyl)pyrrole-2,5-diol
CID 54060161
1-Ethylpyrrole-2,5-diol
CID 54068298
2,5-Dihydroxypyrrole-1-carbaldehyde
CID 54249812
1-Pentylpyrrole-2,5-diol
CID 54382624
3-Ethenyl-1-ethylpyrrole-2,5-diol
CID 91470205
1-Methyl-4-(trifluoromethyl)pyrrol-2-ol
CID 11321153
1-(3,4,4-Trifluorobut-3-enyl)pyrrole-2,5-diol
CID 53856482
3,4-Dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-2,5-diol
CID 90855816
1-(2,2,2-Trifluoroethyl)pyrrole-2,5-diol
CID 91241711
1-(2,4,4,4-Tetrafluorobut-2-enyl)pyrrole-2,5-diol
CID 123244723

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methylpropyl)pyrrole-2,5-diol?
The IUPAC name of 3-methyl-1-(2-methylpropyl)pyrrole-2,5-diol (CID 90900019) is 3-methyl-1-(2-methylpropyl)pyrrole-2,5-diol.
What is the SMILES notation for 3-methyl-1-(2-methylpropyl)pyrrole-2,5-diol?
The canonical SMILES for 3-methyl-1-(2-methylpropyl)pyrrole-2,5-diol is Cc1cc(O)n(CC(C)C)c1O.
What is the InChIKey of 3-methyl-1-(2-methylpropyl)pyrrole-2,5-diol?
The InChIKey is WXYXHPZAOCKTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-6(2)5-10-8(11)4-7(3)9(10)12/h4,6,11-12H,5H2,1-3H3.
What are the key properties of 3-methyl-1-(2-methylpropyl)pyrrole-2,5-diol?
3-methyl-1-(2-methylpropyl)pyrrole-2,5-diol has a molecular weight of 169.22 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methylpropyl)pyrrole-2,5-diol is sourced from PubChem (CID 90900019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).