1-ethylpyrrole-2,3,5-triol

C6H9NO3 — CID 54569657

IUPAC1-ethylpyrrole-2,3,5-triol
SMILESCCn1c(O)cc(O)c1O
InChIInChI=1S/C6H9NO3/c1-2-7-5(9)3-4(8)6(7)10/h3,8-10H,2H2,1H3
InChIKeyZWIIRIRRQQYJSS-UHFFFAOYSA-N
MW143.14 g/mol
LogP0.62
Rot. Bonds1

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

1-ethylpyrrole-2,3,5-triol (PubChem CID 54569657) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is 1-ethylpyrrole-2,3,5-triol.

Molecular Properties

Compound Name1-ethylpyrrole-2,3,5-triol
PubChem CID54569657
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Name1-ethylpyrrole-2,3,5-triol
SMILESCCn1c(O)cc(O)c1O
InChIInChI=1S/C6H9NO3/c1-2-7-5(9)3-4(8)6(7)10/h3,8-10H,2H2,1H3
InChIKeyZWIIRIRRQQYJSS-UHFFFAOYSA-N
XLogP0.62
TPSA65.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethylpyrrole-2,3,5-triol?
The IUPAC name of 1-ethylpyrrole-2,3,5-triol (CID 54569657) is 1-ethylpyrrole-2,3,5-triol.
What is the SMILES notation for 1-ethylpyrrole-2,3,5-triol?
The canonical SMILES for 1-ethylpyrrole-2,3,5-triol is CCn1c(O)cc(O)c1O.
What is the InChIKey of 1-ethylpyrrole-2,3,5-triol?
The InChIKey is ZWIIRIRRQQYJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3/c1-2-7-5(9)3-4(8)6(7)10/h3,8-10H,2H2,1H3.
What are the key properties of 1-ethylpyrrole-2,3,5-triol?
1-ethylpyrrole-2,3,5-triol has a molecular weight of 143.14 g/mol, XLogP of 0.62, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylpyrrole-2,3,5-triol is sourced from PubChem (CID 54569657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).