2-(2,5-dihydropyrrol-1-yl)-1,3-oxazole-4-carboxylic acid

C8H8N2O3 — CID 131096590

IUPAC2-(2,5-dihydropyrrol-1-yl)-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1coc(N2CC=CC2)n1
InChIInChI=1S/C8H8N2O3/c11-7(12)6-5-13-8(9-6)10-3-1-2-4-10/h1-2,5H,3-4H2,(H,11,12)
InChIKeyIVIPFZQHFJUYQV-UHFFFAOYSA-N
MW180.16 g/mol
LogP0.75
Rot. Bonds2

About 2-(2,5-dihydropyrrol-1-yl)-1,3-oxazole-4-carboxylic acid

2-(2,5-dihydropyrrol-1-yl)-1,3-oxazole-4-carboxylic acid (PubChem CID 131096590) has the molecular formula C8H8N2O3 and a molecular weight of 180.16 g/mol. Its IUPAC name is 2-(2,5-dihydropyrrol-1-yl)-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2,5-dihydropyrrol-1-yl)-1,3-oxazole-4-carboxylic acid
PubChem CID131096590
Molecular FormulaC8H8N2O3
Molecular Weight180.16 g/mol
Exact Mass180.05
IUPAC Name2-(2,5-dihydropyrrol-1-yl)-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1coc(N2CC=CC2)n1
InChIInChI=1S/C8H8N2O3/c11-7(12)6-5-13-8(9-6)10-3-1-2-4-10/h1-2,5H,3-4H2,(H,11,12)
InChIKeyIVIPFZQHFJUYQV-UHFFFAOYSA-N
XLogP0.75
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihydropyrrol-1-yl)-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-(2,5-dihydropyrrol-1-yl)-1,3-oxazole-4-carboxylic acid (CID 131096590) is 2-(2,5-dihydropyrrol-1-yl)-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-(2,5-dihydropyrrol-1-yl)-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-(2,5-dihydropyrrol-1-yl)-1,3-oxazole-4-carboxylic acid is O=C(O)c1coc(N2CC=CC2)n1.
What is the InChIKey of 2-(2,5-dihydropyrrol-1-yl)-1,3-oxazole-4-carboxylic acid?
The InChIKey is IVIPFZQHFJUYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3/c11-7(12)6-5-13-8(9-6)10-3-1-2-4-10/h1-2,5H,3-4H2,(H,11,12).
What are the key properties of 2-(2,5-dihydropyrrol-1-yl)-1,3-oxazole-4-carboxylic acid?
2-(2,5-dihydropyrrol-1-yl)-1,3-oxazole-4-carboxylic acid has a molecular weight of 180.16 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydropyrrol-1-yl)-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 131096590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).