3-(1,2-benzoxazol-3-yl)-1-ethylpyrrolidine-2,5-dione

C13H12N2O3 — CID 118708185

IUPAC3-(1,2-benzoxazol-3-yl)-1-ethylpyrrolidine-2,5-dione
SMILESCCN1C(=O)CC(c2noc3ccccc23)C1=O
InChIInChI=1S/C13H12N2O3/c1-2-15-11(16)7-9(13(15)17)12-8-5-3-4-6-10(8)18-14-12/h3-6,9H,2,7H2,1H3
InChIKeyNJBOUGCSXMPIMM-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.69
Rot. Bonds2

About 3-(1,2-benzoxazol-3-yl)-1-ethylpyrrolidine-2,5-dione

3-(1,2-benzoxazol-3-yl)-1-ethylpyrrolidine-2,5-dione (PubChem CID 118708185) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 3-(1,2-benzoxazol-3-yl)-1-ethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(1,2-benzoxazol-3-yl)-1-ethylpyrrolidine-2,5-dione
PubChem CID118708185
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name3-(1,2-benzoxazol-3-yl)-1-ethylpyrrolidine-2,5-dione
SMILESCCN1C(=O)CC(c2noc3ccccc23)C1=O
InChIInChI=1S/C13H12N2O3/c1-2-15-11(16)7-9(13(15)17)12-8-5-3-4-6-10(8)18-14-12/h3-6,9H,2,7H2,1H3
InChIKeyNJBOUGCSXMPIMM-UHFFFAOYSA-N
XLogP1.69
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2-benzoxazol-3-yl)-1-ethylpyrrolidine-2,5-dione?
The IUPAC name of 3-(1,2-benzoxazol-3-yl)-1-ethylpyrrolidine-2,5-dione (CID 118708185) is 3-(1,2-benzoxazol-3-yl)-1-ethylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(1,2-benzoxazol-3-yl)-1-ethylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(1,2-benzoxazol-3-yl)-1-ethylpyrrolidine-2,5-dione is CCN1C(=O)CC(c2noc3ccccc23)C1=O.
What is the InChIKey of 3-(1,2-benzoxazol-3-yl)-1-ethylpyrrolidine-2,5-dione?
The InChIKey is NJBOUGCSXMPIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-2-15-11(16)7-9(13(15)17)12-8-5-3-4-6-10(8)18-14-12/h3-6,9H,2,7H2,1H3.
What are the key properties of 3-(1,2-benzoxazol-3-yl)-1-ethylpyrrolidine-2,5-dione?
3-(1,2-benzoxazol-3-yl)-1-ethylpyrrolidine-2,5-dione has a molecular weight of 244.25 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-benzoxazol-3-yl)-1-ethylpyrrolidine-2,5-dione is sourced from PubChem (CID 118708185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).