ethyl 1-hydroxy-5-oxo-2H-pyrrole-3-carboxylate

C7H9NO4 — CID 141157588

IUPACethyl 1-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=CC(=O)N(O)C1
InChIInChI=1S/C7H9NO4/c1-2-12-7(10)5-3-6(9)8(11)4-5/h3,11H,2,4H2,1H3
InChIKeyWDXLCYMLJSUXKM-UHFFFAOYSA-N
MW171.15 g/mol
LogP-0.29
Rot. Bonds2

About ethyl 1-hydroxy-5-oxo-2H-pyrrole-3-carboxylate

ethyl 1-hydroxy-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 141157588) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is ethyl 1-hydroxy-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID141157588
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Nameethyl 1-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=CC(=O)N(O)C1
InChIInChI=1S/C7H9NO4/c1-2-12-7(10)5-3-6(9)8(11)4-5/h3,11H,2,4H2,1H3
InChIKeyWDXLCYMLJSUXKM-UHFFFAOYSA-N
XLogP-0.29
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-hydroxy-5-oxo-2H-pyrrole-3-carboxylate (CID 141157588) is ethyl 1-hydroxy-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-hydroxy-5-oxo-2H-pyrrole-3-carboxylate is CCOC(=O)C1=CC(=O)N(O)C1.
What is the InChIKey of ethyl 1-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is WDXLCYMLJSUXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4/c1-2-12-7(10)5-3-6(9)8(11)4-5/h3,11H,2,4H2,1H3.
What are the key properties of ethyl 1-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
ethyl 1-hydroxy-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 171.15 g/mol, XLogP of -0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-hydroxy-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 141157588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).