1-ethylpyrrole-2,5-diol

C6H9NO2 — CID 54068298

IUPAC1-ethylpyrrole-2,5-diol
SMILESCCn1c(O)ccc1O
InChIInChI=1S/C6H9NO2/c1-2-7-5(8)3-4-6(7)9/h3-4,8-9H,2H2,1H3
InChIKeySJRDEJISAPSNAY-UHFFFAOYSA-N
MW127.14 g/mol
LogP0.92
Rot. Bonds1

About 1-ethylpyrrole-2,5-diol

1-ethylpyrrole-2,5-diol (PubChem CID 54068298) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 1-ethylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-ethylpyrrole-2,5-diol
PubChem CID54068298
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name1-ethylpyrrole-2,5-diol
SMILESCCn1c(O)ccc1O
InChIInChI=1S/C6H9NO2/c1-2-7-5(8)3-4-6(7)9/h3-4,8-9H,2H2,1H3
InChIKeySJRDEJISAPSNAY-UHFFFAOYSA-N
XLogP0.92
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-ethylpyrrole-2,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethylpyrrole-2,5-diol?
The IUPAC name of 1-ethylpyrrole-2,5-diol (CID 54068298) is 1-ethylpyrrole-2,5-diol.
What is the SMILES notation for 1-ethylpyrrole-2,5-diol?
The canonical SMILES for 1-ethylpyrrole-2,5-diol is CCn1c(O)ccc1O.
What is the InChIKey of 1-ethylpyrrole-2,5-diol?
The InChIKey is SJRDEJISAPSNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-2-7-5(8)3-4-6(7)9/h3-4,8-9H,2H2,1H3.
What are the key properties of 1-ethylpyrrole-2,5-diol?
1-ethylpyrrole-2,5-diol has a molecular weight of 127.14 g/mol, XLogP of 0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylpyrrole-2,5-diol is sourced from PubChem (CID 54068298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).