methyl 1-ethoxy-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate

C8H11NO5 — CID 54680385

IUPACmethyl 1-ethoxy-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCON1CC(C(=O)OC)=C(O)C1=O
InChIInChI=1S/C8H11NO5/c1-3-14-9-4-5(8(12)13-2)6(10)7(9)11/h10H,3-4H2,1-2H3
InChIKeyIZGSKVUPTAFAKP-UHFFFAOYSA-N
MW201.18 g/mol
LogP-0.23
Rot. Bonds3

About methyl 1-ethoxy-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate

methyl 1-ethoxy-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 54680385) has the molecular formula C8H11NO5 and a molecular weight of 201.18 g/mol. Its IUPAC name is methyl 1-ethoxy-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethoxy-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID54680385
Molecular FormulaC8H11NO5
Molecular Weight201.18 g/mol
Exact Mass201.06
IUPAC Namemethyl 1-ethoxy-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCON1CC(C(=O)OC)=C(O)C1=O
InChIInChI=1S/C8H11NO5/c1-3-14-9-4-5(8(12)13-2)6(10)7(9)11/h10H,3-4H2,1-2H3
InChIKeyIZGSKVUPTAFAKP-UHFFFAOYSA-N
XLogP-0.23
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-ethoxy-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-ethoxy-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate (CID 54680385) is methyl 1-ethoxy-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-ethoxy-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-ethoxy-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate is CCON1CC(C(=O)OC)=C(O)C1=O.
What is the InChIKey of methyl 1-ethoxy-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is IZGSKVUPTAFAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO5/c1-3-14-9-4-5(8(12)13-2)6(10)7(9)11/h10H,3-4H2,1-2H3.
What are the key properties of methyl 1-ethoxy-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
methyl 1-ethoxy-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 201.18 g/mol, XLogP of -0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethoxy-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 54680385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).