1-methylpyrrole-2,3,5-triol

C5H7NO3 — CID 54548768

IUPAC1-methylpyrrole-2,3,5-triol
SMILESCn1c(O)cc(O)c1O
InChIInChI=1S/C5H7NO3/c1-6-4(8)2-3(7)5(6)9/h2,7-9H,1H3
InChIKeyZIKUNELYRYUYIV-UHFFFAOYSA-N
MW129.11 g/mol
LogP0.14
Rot. Bonds

About 1-methylpyrrole-2,3,5-triol

1-methylpyrrole-2,3,5-triol (PubChem CID 54548768) has the molecular formula C5H7NO3 and a molecular weight of 129.11 g/mol. Its IUPAC name is 1-methylpyrrole-2,3,5-triol.

Molecular Properties

Compound Name1-methylpyrrole-2,3,5-triol
PubChem CID54548768
Molecular FormulaC5H7NO3
Molecular Weight129.11 g/mol
Exact Mass129.04
IUPAC Name1-methylpyrrole-2,3,5-triol
SMILESCn1c(O)cc(O)c1O
InChIInChI=1S/C5H7NO3/c1-6-4(8)2-3(7)5(6)9/h2,7-9H,1H3
InChIKeyZIKUNELYRYUYIV-UHFFFAOYSA-N
XLogP0.14
TPSA65.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.11
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methylpyrrole-2,3,5-triol?
The IUPAC name of 1-methylpyrrole-2,3,5-triol (CID 54548768) is 1-methylpyrrole-2,3,5-triol.
What is the SMILES notation for 1-methylpyrrole-2,3,5-triol?
The canonical SMILES for 1-methylpyrrole-2,3,5-triol is Cn1c(O)cc(O)c1O.
What is the InChIKey of 1-methylpyrrole-2,3,5-triol?
The InChIKey is ZIKUNELYRYUYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO3/c1-6-4(8)2-3(7)5(6)9/h2,7-9H,1H3.
What are the key properties of 1-methylpyrrole-2,3,5-triol?
1-methylpyrrole-2,3,5-triol has a molecular weight of 129.11 g/mol, XLogP of 0.14, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyrrole-2,3,5-triol is sourced from PubChem (CID 54548768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).