1-ethyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid

C7H9NO4 — CID 54691762

IUPAC1-ethyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid
SMILESCCN1CC(C(=O)O)=C(O)C1=O
InChIInChI=1S/C7H9NO4/c1-2-8-3-4(7(11)12)5(9)6(8)10/h9H,2-3H2,1H3,(H,11,12)
InChIKeyFPBKOMYGDSCEFD-UHFFFAOYSA-N
MW171.15 g/mol
LogP-0.25
Rot. Bonds2

About 1-ethyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid

1-ethyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid (PubChem CID 54691762) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is 1-ethyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid
PubChem CID54691762
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name1-ethyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid
SMILESCCN1CC(C(=O)O)=C(O)C1=O
InChIInChI=1S/C7H9NO4/c1-2-8-3-4(7(11)12)5(9)6(8)10/h9H,2-3H2,1H3,(H,11,12)
InChIKeyFPBKOMYGDSCEFD-UHFFFAOYSA-N
XLogP-0.25
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl N-methyl-4-hydroxy-5-oxo-3-pyrroline-3-carboxylate iron chelate
CID 54677458
4-hydroxy-5-oxo-1-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carboxylic acid
CID 54691714
1-(2-fluoroethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid
CID 54691776
4-Ethoxy-1-isopropyl-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylic acid
CID 14127544
4-acetyloxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylic acid
CID 21054191
4-methoxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylic acid
CID 22937798
4-methoxy-1-methyl-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylic acid
CID 22937854
4-Hydroxy-1-methyl-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylic acid
CID 54691718
1-(3-amino-3-oxopropyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid
CID 54691720
1-(2-aminoethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid
CID 54691721
1-(2,2-dimethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid
CID 54691728
4-hydroxy-1-[2-(methylamino)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid
CID 54691744

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid?
The IUPAC name of 1-ethyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid (CID 54691762) is 1-ethyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid?
The canonical SMILES for 1-ethyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid is CCN1CC(C(=O)O)=C(O)C1=O.
What is the InChIKey of 1-ethyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid?
The InChIKey is FPBKOMYGDSCEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4/c1-2-8-3-4(7(11)12)5(9)6(8)10/h9H,2-3H2,1H3,(H,11,12).
What are the key properties of 1-ethyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid?
1-ethyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid has a molecular weight of 171.15 g/mol, XLogP of -0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 54691762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).