1-(oxiran-2-ylmethyl)-3-propylpyrrole-2,5-diol

C10H15NO3 — CID 54168805

IUPAC1-(oxiran-2-ylmethyl)-3-propylpyrrole-2,5-diol
SMILESCCCc1cc(O)n(CC2CO2)c1O
InChIInChI=1S/C10H15NO3/c1-2-3-7-4-9(12)11(10(7)13)5-8-6-14-8/h4,8,12-13H,2-3,5-6H2,1H3
InChIKeyOTOKHNMYRQUZFC-UHFFFAOYSA-N
MW197.23 g/mol
LogP1.25
Rot. Bonds4

About 1-(oxiran-2-ylmethyl)-3-propylpyrrole-2,5-diol

1-(oxiran-2-ylmethyl)-3-propylpyrrole-2,5-diol (PubChem CID 54168805) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 1-(oxiran-2-ylmethyl)-3-propylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-(oxiran-2-ylmethyl)-3-propylpyrrole-2,5-diol
PubChem CID54168805
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name1-(oxiran-2-ylmethyl)-3-propylpyrrole-2,5-diol
SMILESCCCc1cc(O)n(CC2CO2)c1O
InChIInChI=1S/C10H15NO3/c1-2-3-7-4-9(12)11(10(7)13)5-8-6-14-8/h4,8,12-13H,2-3,5-6H2,1H3
InChIKeyOTOKHNMYRQUZFC-UHFFFAOYSA-N
XLogP1.25
TPSA57.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(Oxiran-2-ylmethyl)-4,5-dihydroisoindole-1,3-diol
CID 53713007
1,3-Bis(prop-2-enyl)pyrrole-2,5-diol
CID 53734035
1-(2-Hydroxyethyl)-3-octylpyrrole-2,5-diol
CID 53833636
2-(Oxiran-2-ylmethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53854536
methyl (2S)-2-[2,5-dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]-4-methylpentanoate
CID 53875572
3-(3-Aminopropyl)-1-hexylpyrrole-2,5-diol
CID 53903626
2-(Oxiran-2-ylmethyl)-4,7-dihydroisoindole-1,3-diol
CID 54007112
4,7-Dimethylidene-2-(oxiran-2-ylmethyl)isoindole-1,3-diol
CID 54053900
3-Hexadecan-3-yl-1-(hydroxymethyl)pyrrole-2,5-diol
CID 54064022
3-Ethyl-1-(oxiran-2-ylmethyl)pyrrole-2,5-diol
CID 54238176
1-Ethyl-3-octadec-2-enylpyrrole-2,5-diol
CID 54246923
1-Methyl-3-prop-1-en-2-ylpyrrole-2,5-diol
CID 54287619

Frequently Asked Questions

What is the IUPAC name of 1-(oxiran-2-ylmethyl)-3-propylpyrrole-2,5-diol?
The IUPAC name of 1-(oxiran-2-ylmethyl)-3-propylpyrrole-2,5-diol (CID 54168805) is 1-(oxiran-2-ylmethyl)-3-propylpyrrole-2,5-diol.
What is the SMILES notation for 1-(oxiran-2-ylmethyl)-3-propylpyrrole-2,5-diol?
The canonical SMILES for 1-(oxiran-2-ylmethyl)-3-propylpyrrole-2,5-diol is CCCc1cc(O)n(CC2CO2)c1O.
What is the InChIKey of 1-(oxiran-2-ylmethyl)-3-propylpyrrole-2,5-diol?
The InChIKey is OTOKHNMYRQUZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-2-3-7-4-9(12)11(10(7)13)5-8-6-14-8/h4,8,12-13H,2-3,5-6H2,1H3.
What are the key properties of 1-(oxiran-2-ylmethyl)-3-propylpyrrole-2,5-diol?
1-(oxiran-2-ylmethyl)-3-propylpyrrole-2,5-diol has a molecular weight of 197.23 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxiran-2-ylmethyl)-3-propylpyrrole-2,5-diol is sourced from PubChem (CID 54168805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).