ethyl 2,5-dihydroxypyrrole-1-carboxylate

C7H9NO4 — CID 54560748

IUPACethyl 2,5-dihydroxypyrrole-1-carboxylate
SMILESCCOC(=O)n1c(O)ccc1O
InChIInChI=1S/C7H9NO4/c1-2-12-7(11)8-5(9)3-4-6(8)10/h3-4,9-10H,2H2,1H3
InChIKeyZQIZVRRJHXHMSJ-UHFFFAOYSA-N
MW171.15 g/mol
LogP0.90
Rot. Bonds1

About ethyl 2,5-dihydroxypyrrole-1-carboxylate

ethyl 2,5-dihydroxypyrrole-1-carboxylate (PubChem CID 54560748) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is ethyl 2,5-dihydroxypyrrole-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dihydroxypyrrole-1-carboxylate
PubChem CID54560748
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Nameethyl 2,5-dihydroxypyrrole-1-carboxylate
SMILESCCOC(=O)n1c(O)ccc1O
InChIInChI=1S/C7H9NO4/c1-2-12-7(11)8-5(9)3-4-6(8)10/h3-4,9-10H,2H2,1H3
InChIKeyZQIZVRRJHXHMSJ-UHFFFAOYSA-N
XLogP0.90
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dihydroxypyrrole-1-carboxylate?
The IUPAC name of ethyl 2,5-dihydroxypyrrole-1-carboxylate (CID 54560748) is ethyl 2,5-dihydroxypyrrole-1-carboxylate.
What is the SMILES notation for ethyl 2,5-dihydroxypyrrole-1-carboxylate?
The canonical SMILES for ethyl 2,5-dihydroxypyrrole-1-carboxylate is CCOC(=O)n1c(O)ccc1O.
What is the InChIKey of ethyl 2,5-dihydroxypyrrole-1-carboxylate?
The InChIKey is ZQIZVRRJHXHMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4/c1-2-12-7(11)8-5(9)3-4-6(8)10/h3-4,9-10H,2H2,1H3.
What are the key properties of ethyl 2,5-dihydroxypyrrole-1-carboxylate?
ethyl 2,5-dihydroxypyrrole-1-carboxylate has a molecular weight of 171.15 g/mol, XLogP of 0.90, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dihydroxypyrrole-1-carboxylate is sourced from PubChem (CID 54560748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).