3-ethyl-1-(oxiran-2-ylmethyl)pyrrole-2,5-diol

C9H13NO3 — CID 54238176

IUPAC3-ethyl-1-(oxiran-2-ylmethyl)pyrrole-2,5-diol
SMILESCCc1cc(O)n(CC2CO2)c1O
InChIInChI=1S/C9H13NO3/c1-2-6-3-8(11)10(9(6)12)4-7-5-13-7/h3,7,11-12H,2,4-5H2,1H3
InChIKeyQOBLCNNIXRVFCC-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.86
Rot. Bonds3

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

3-ethyl-1-(oxiran-2-ylmethyl)pyrrole-2,5-diol (PubChem CID 54238176) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-ethyl-1-(oxiran-2-ylmethyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name3-ethyl-1-(oxiran-2-ylmethyl)pyrrole-2,5-diol
PubChem CID54238176
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name3-ethyl-1-(oxiran-2-ylmethyl)pyrrole-2,5-diol
SMILESCCc1cc(O)n(CC2CO2)c1O
InChIInChI=1S/C9H13NO3/c1-2-6-3-8(11)10(9(6)12)4-7-5-13-7/h3,7,11-12H,2,4-5H2,1H3
InChIKeyQOBLCNNIXRVFCC-UHFFFAOYSA-N
XLogP0.86
TPSA57.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.86
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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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(oxiran-2-ylmethyl)pyrrole-2,5-diol?
The IUPAC name of 3-ethyl-1-(oxiran-2-ylmethyl)pyrrole-2,5-diol (CID 54238176) is 3-ethyl-1-(oxiran-2-ylmethyl)pyrrole-2,5-diol.
What is the SMILES notation for 3-ethyl-1-(oxiran-2-ylmethyl)pyrrole-2,5-diol?
The canonical SMILES for 3-ethyl-1-(oxiran-2-ylmethyl)pyrrole-2,5-diol is CCc1cc(O)n(CC2CO2)c1O.
What is the InChIKey of 3-ethyl-1-(oxiran-2-ylmethyl)pyrrole-2,5-diol?
The InChIKey is QOBLCNNIXRVFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-2-6-3-8(11)10(9(6)12)4-7-5-13-7/h3,7,11-12H,2,4-5H2,1H3.
What are the key properties of 3-ethyl-1-(oxiran-2-ylmethyl)pyrrole-2,5-diol?
3-ethyl-1-(oxiran-2-ylmethyl)pyrrole-2,5-diol has a molecular weight of 183.21 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(oxiran-2-ylmethyl)pyrrole-2,5-diol is sourced from PubChem (CID 54238176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).