1-(2-hydroxyethyl)-3,4-dimethylpyrrole-2,5-diol

C8H13NO3 — CID 91300917

IUPAC1-(2-hydroxyethyl)-3,4-dimethylpyrrole-2,5-diol
SMILESCc1c(C)c(O)n(CCO)c1O
InChIInChI=1S/C8H13NO3/c1-5-6(2)8(12)9(3-4-10)7(5)11/h10-12H,3-4H2,1-2H3
InChIKeyKQSADJQCTVVAKV-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.51
Rot. Bonds2

About 1-(2-hydroxyethyl)-3,4-dimethylpyrrole-2,5-diol

1-(2-hydroxyethyl)-3,4-dimethylpyrrole-2,5-diol (PubChem CID 91300917) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3,4-dimethylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3,4-dimethylpyrrole-2,5-diol
PubChem CID91300917
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name1-(2-hydroxyethyl)-3,4-dimethylpyrrole-2,5-diol
SMILESCc1c(C)c(O)n(CCO)c1O
InChIInChI=1S/C8H13NO3/c1-5-6(2)8(12)9(3-4-10)7(5)11/h10-12H,3-4H2,1-2H3
InChIKeyKQSADJQCTVVAKV-UHFFFAOYSA-N
XLogP0.51
TPSA65.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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-(3-Hydroxyprop-1-enyl)-1,4-dimethylpyrrole-2,5-diol
CID 123657621
1-[(1S,5S)-5-hydroxycyclopent-2-en-1-yl]-3,4-dimethylpyrrole-2,5-diol
CID 53796399
3-Ethenyl-1,4-dimethylpyrrole-2,5-diol
CID 53865610
1-(Hydroxymethyl)-3-methylpyrrole-2,5-diol
CID 53956419
3,4-Dimethyl-1-(oxiran-2-ylmethyl)pyrrole-2,5-diol
CID 53977350
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

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3,4-dimethylpyrrole-2,5-diol?
The IUPAC name of 1-(2-hydroxyethyl)-3,4-dimethylpyrrole-2,5-diol (CID 91300917) is 1-(2-hydroxyethyl)-3,4-dimethylpyrrole-2,5-diol.
What is the SMILES notation for 1-(2-hydroxyethyl)-3,4-dimethylpyrrole-2,5-diol?
The canonical SMILES for 1-(2-hydroxyethyl)-3,4-dimethylpyrrole-2,5-diol is Cc1c(C)c(O)n(CCO)c1O.
What is the InChIKey of 1-(2-hydroxyethyl)-3,4-dimethylpyrrole-2,5-diol?
The InChIKey is KQSADJQCTVVAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-5-6(2)8(12)9(3-4-10)7(5)11/h10-12H,3-4H2,1-2H3.
What are the key properties of 1-(2-hydroxyethyl)-3,4-dimethylpyrrole-2,5-diol?
1-(2-hydroxyethyl)-3,4-dimethylpyrrole-2,5-diol has a molecular weight of 171.20 g/mol, XLogP of 0.51, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3,4-dimethylpyrrole-2,5-diol is sourced from PubChem (CID 91300917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).