ethyl 4-hydroxy-5-oxo-1,2-dihydropyrrole-3-carboxylate

C7H9NO4 — CID 54744027

IUPACethyl 4-hydroxy-5-oxo-1,2-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)NC1
InChIInChI=1S/C7H9NO4/c1-2-12-7(11)4-3-8-6(10)5(4)9/h9H,2-3H2,1H3,(H,8,10)
InChIKeyICNJPXDFKBXHBX-UHFFFAOYSA-N
MW171.15 g/mol
LogP-0.51
Rot. Bonds2

About ethyl 4-hydroxy-5-oxo-1,2-dihydropyrrole-3-carboxylate

ethyl 4-hydroxy-5-oxo-1,2-dihydropyrrole-3-carboxylate (PubChem CID 54744027) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is ethyl 4-hydroxy-5-oxo-1,2-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-5-oxo-1,2-dihydropyrrole-3-carboxylate
PubChem CID54744027
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Nameethyl 4-hydroxy-5-oxo-1,2-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)NC1
InChIInChI=1S/C7H9NO4/c1-2-12-7(11)4-3-8-6(10)5(4)9/h9H,2-3H2,1H3,(H,8,10)
InChIKeyICNJPXDFKBXHBX-UHFFFAOYSA-N
XLogP-0.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-5-oxo-1,2-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-5-oxo-1,2-dihydropyrrole-3-carboxylate (CID 54744027) is ethyl 4-hydroxy-5-oxo-1,2-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-5-oxo-1,2-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-5-oxo-1,2-dihydropyrrole-3-carboxylate is CCOC(=O)C1=C(O)C(=O)NC1.
What is the InChIKey of ethyl 4-hydroxy-5-oxo-1,2-dihydropyrrole-3-carboxylate?
The InChIKey is ICNJPXDFKBXHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4/c1-2-12-7(11)4-3-8-6(10)5(4)9/h9H,2-3H2,1H3,(H,8,10).
What are the key properties of ethyl 4-hydroxy-5-oxo-1,2-dihydropyrrole-3-carboxylate?
ethyl 4-hydroxy-5-oxo-1,2-dihydropyrrole-3-carboxylate has a molecular weight of 171.15 g/mol, XLogP of -0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-5-oxo-1,2-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 54744027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).