3-(hydroxymethyl)-1H-pyrrole-2,5-diol

C5H7NO3 — CID 54045776

IUPAC3-(hydroxymethyl)-1H-pyrrole-2,5-diol
SMILESOCc1cc(O)[nH]c1O
InChIInChI=1S/C5H7NO3/c7-2-3-1-4(8)6-5(3)9/h1,6-9H,2H2
InChIKeyLPMKQPIKCIGWGZ-UHFFFAOYSA-N
MW129.11 g/mol
LogP-0.08
Rot. Bonds1

About 3-(hydroxymethyl)-1H-pyrrole-2,5-diol

3-(hydroxymethyl)-1H-pyrrole-2,5-diol (PubChem CID 54045776) has the molecular formula C5H7NO3 and a molecular weight of 129.11 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-(hydroxymethyl)-1H-pyrrole-2,5-diol
PubChem CID54045776
Molecular FormulaC5H7NO3
Molecular Weight129.11 g/mol
Exact Mass129.04
IUPAC Name3-(hydroxymethyl)-1H-pyrrole-2,5-diol
SMILESOCc1cc(O)[nH]c1O
InChIInChI=1S/C5H7NO3/c7-2-3-1-4(8)6-5(3)9/h1,6-9H,2H2
InChIKeyLPMKQPIKCIGWGZ-UHFFFAOYSA-N
XLogP-0.08
TPSA76.48 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.11
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-1H-pyrrole-2,5-diol?
The IUPAC name of 3-(hydroxymethyl)-1H-pyrrole-2,5-diol (CID 54045776) is 3-(hydroxymethyl)-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-(hydroxymethyl)-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-(hydroxymethyl)-1H-pyrrole-2,5-diol is OCc1cc(O)[nH]c1O.
What is the InChIKey of 3-(hydroxymethyl)-1H-pyrrole-2,5-diol?
The InChIKey is LPMKQPIKCIGWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO3/c7-2-3-1-4(8)6-5(3)9/h1,6-9H,2H2.
What are the key properties of 3-(hydroxymethyl)-1H-pyrrole-2,5-diol?
3-(hydroxymethyl)-1H-pyrrole-2,5-diol has a molecular weight of 129.11 g/mol, XLogP of -0.08, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-1H-pyrrole-2,5-diol is sourced from PubChem (CID 54045776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).