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

C7H7NO4 — CID 83816091

IUPAC2-oxo-1-(2-oxoethyl)-3H-pyrrole-4-carboxylic acid
SMILESO=CCN1C=C(C(=O)O)CC1=O
InChIInChI=1S/C7H7NO4/c9-2-1-8-4-5(7(11)12)3-6(8)10/h2,4H,1,3H2,(H,11,12)
InChIKeyXAOQHGIMFYTNOY-UHFFFAOYSA-N
MW169.14 g/mol
LogP-0.61
Rot. Bonds3

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

2-oxo-1-(2-oxoethyl)-3H-pyrrole-4-carboxylic acid (PubChem CID 83816091) has the molecular formula C7H7NO4 and a molecular weight of 169.14 g/mol. Its IUPAC name is 2-oxo-1-(2-oxoethyl)-3H-pyrrole-4-carboxylic acid.

Molecular Properties

Compound Name2-oxo-1-(2-oxoethyl)-3H-pyrrole-4-carboxylic acid
PubChem CID83816091
Molecular FormulaC7H7NO4
Molecular Weight169.14 g/mol
Exact Mass169.04
IUPAC Name2-oxo-1-(2-oxoethyl)-3H-pyrrole-4-carboxylic acid
SMILESO=CCN1C=C(C(=O)O)CC1=O
InChIInChI=1S/C7H7NO4/c9-2-1-8-4-5(7(11)12)3-6(8)10/h2,4H,1,3H2,(H,11,12)
InChIKeyXAOQHGIMFYTNOY-UHFFFAOYSA-N
XLogP-0.61
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-(2-oxoethyl)-3H-pyrrole-4-carboxylic acid?
The IUPAC name of 2-oxo-1-(2-oxoethyl)-3H-pyrrole-4-carboxylic acid (CID 83816091) is 2-oxo-1-(2-oxoethyl)-3H-pyrrole-4-carboxylic acid.
What is the SMILES notation for 2-oxo-1-(2-oxoethyl)-3H-pyrrole-4-carboxylic acid?
The canonical SMILES for 2-oxo-1-(2-oxoethyl)-3H-pyrrole-4-carboxylic acid is O=CCN1C=C(C(=O)O)CC1=O.
What is the InChIKey of 2-oxo-1-(2-oxoethyl)-3H-pyrrole-4-carboxylic acid?
The InChIKey is XAOQHGIMFYTNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4/c9-2-1-8-4-5(7(11)12)3-6(8)10/h2,4H,1,3H2,(H,11,12).
What are the key properties of 2-oxo-1-(2-oxoethyl)-3H-pyrrole-4-carboxylic acid?
2-oxo-1-(2-oxoethyl)-3H-pyrrole-4-carboxylic acid has a molecular weight of 169.14 g/mol, XLogP of -0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-(2-oxoethyl)-3H-pyrrole-4-carboxylic acid is sourced from PubChem (CID 83816091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).