1-(2-hydroxyethyl)-2-oxo-3H-pyrrole-4-carboxylic acid

C7H9NO4 — CID 83816244

IUPAC1-(2-hydroxyethyl)-2-oxo-3H-pyrrole-4-carboxylic acid
SMILESO=C(O)C1=CN(CCO)C(=O)C1
InChIInChI=1S/C7H9NO4/c9-2-1-8-4-5(7(11)12)3-6(8)10/h4,9H,1-3H2,(H,11,12)
InChIKeyIBJUUODGFVDLHV-UHFFFAOYSA-N
MW171.15 g/mol
LogP-0.82
Rot. Bonds3

About 1-(2-hydroxyethyl)-2-oxo-3H-pyrrole-4-carboxylic acid

1-(2-hydroxyethyl)-2-oxo-3H-pyrrole-4-carboxylic acid (PubChem CID 83816244) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-2-oxo-3H-pyrrole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-2-oxo-3H-pyrrole-4-carboxylic acid
PubChem CID83816244
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name1-(2-hydroxyethyl)-2-oxo-3H-pyrrole-4-carboxylic acid
SMILESO=C(O)C1=CN(CCO)C(=O)C1
InChIInChI=1S/C7H9NO4/c9-2-1-8-4-5(7(11)12)3-6(8)10/h4,9H,1-3H2,(H,11,12)
InChIKeyIBJUUODGFVDLHV-UHFFFAOYSA-N
XLogP-0.82
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-Hydroxyethyl(2-methylprop-2-enoyl)amino]-2-methylidenebutanoic acid
CID 53925690
4-(2-Hydroxyethylamino)-2-methylidene-4-oxobutanoic acid
CID 87791278
4-[2-Hydroxyethyl(methyl)amino]-2-methylidene-4-oxobutanoic acid
CID 87791497
3-[2-Hydroxyethyl(methyl)carbamoyl]but-3-enoic acid
CID 87791500
4-[Bis(2-hydroxypropyl)amino]-2-methylidene-4-oxobutanoic acid
CID 118533949
2-[[2-Hydroxyethyl(2-methylprop-2-enoyl)amino]methylidene]butanoic acid
CID 154424808
1-ethyl-2-oxo-3H-pyrrole-4-carboxylic acid
CID 83815433
1-(cyanomethyl)-2-oxo-3H-pyrrole-4-carboxylic acid
CID 83815889
2-oxo-1-(2-oxoethyl)-3H-pyrrole-4-carboxylic acid
CID 83816091
2-oxo-1-propan-2-yl-3H-pyrrole-4-carboxylic acid
CID 83816098
1-(2-methylpropyl)-2-oxo-3H-pyrrole-4-carboxylic acid
CID 83817198
1-(carboxymethyl)-2-oxo-3H-pyrrole-4-carboxylic acid
CID 83817410

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-2-oxo-3H-pyrrole-4-carboxylic acid?
The IUPAC name of 1-(2-hydroxyethyl)-2-oxo-3H-pyrrole-4-carboxylic acid (CID 83816244) is 1-(2-hydroxyethyl)-2-oxo-3H-pyrrole-4-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxyethyl)-2-oxo-3H-pyrrole-4-carboxylic acid?
The canonical SMILES for 1-(2-hydroxyethyl)-2-oxo-3H-pyrrole-4-carboxylic acid is O=C(O)C1=CN(CCO)C(=O)C1.
What is the InChIKey of 1-(2-hydroxyethyl)-2-oxo-3H-pyrrole-4-carboxylic acid?
The InChIKey is IBJUUODGFVDLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4/c9-2-1-8-4-5(7(11)12)3-6(8)10/h4,9H,1-3H2,(H,11,12).
What are the key properties of 1-(2-hydroxyethyl)-2-oxo-3H-pyrrole-4-carboxylic acid?
1-(2-hydroxyethyl)-2-oxo-3H-pyrrole-4-carboxylic acid has a molecular weight of 171.15 g/mol, XLogP of -0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-2-oxo-3H-pyrrole-4-carboxylic acid is sourced from PubChem (CID 83816244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).