3-(1,2-benzoxazol-3-yl)-1-pyridin-2-ylpyrrolidine-2,5-dione

C16H11N3O3 — CID 118708193

IUPAC3-(1,2-benzoxazol-3-yl)-1-pyridin-2-ylpyrrolidine-2,5-dione
SMILESO=C1CC(c2noc3ccccc23)C(=O)N1c1ccccn1
InChIInChI=1S/C16H11N3O3/c20-14-9-11(15-10-5-1-2-6-12(10)22-18-15)16(21)19(14)13-7-3-4-8-17-13/h1-8,11H,9H2
InChIKeyBDCGSWDTVNVKEQ-UHFFFAOYSA-N
MW293.28 g/mol
LogP2.27
Rot. Bonds2

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

3-(1,2-benzoxazol-3-yl)-1-pyridin-2-ylpyrrolidine-2,5-dione (PubChem CID 118708193) has the molecular formula C16H11N3O3 and a molecular weight of 293.28 g/mol. Its IUPAC name is 3-(1,2-benzoxazol-3-yl)-1-pyridin-2-ylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(1,2-benzoxazol-3-yl)-1-pyridin-2-ylpyrrolidine-2,5-dione
PubChem CID118708193
Molecular FormulaC16H11N3O3
Molecular Weight293.28 g/mol
Exact Mass293.08
IUPAC Name3-(1,2-benzoxazol-3-yl)-1-pyridin-2-ylpyrrolidine-2,5-dione
SMILESO=C1CC(c2noc3ccccc23)C(=O)N1c1ccccn1
InChIInChI=1S/C16H11N3O3/c20-14-9-11(15-10-5-1-2-6-12(10)22-18-15)16(21)19(14)13-7-3-4-8-17-13/h1-8,11H,9H2
InChIKeyBDCGSWDTVNVKEQ-UHFFFAOYSA-N
XLogP2.27
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-pyridin-2-ylpyrrolidine-2,5-dione?
The IUPAC name of 3-(1,2-benzoxazol-3-yl)-1-pyridin-2-ylpyrrolidine-2,5-dione (CID 118708193) is 3-(1,2-benzoxazol-3-yl)-1-pyridin-2-ylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(1,2-benzoxazol-3-yl)-1-pyridin-2-ylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(1,2-benzoxazol-3-yl)-1-pyridin-2-ylpyrrolidine-2,5-dione is O=C1CC(c2noc3ccccc23)C(=O)N1c1ccccn1.
What is the InChIKey of 3-(1,2-benzoxazol-3-yl)-1-pyridin-2-ylpyrrolidine-2,5-dione?
The InChIKey is BDCGSWDTVNVKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O3/c20-14-9-11(15-10-5-1-2-6-12(10)22-18-15)16(21)19(14)13-7-3-4-8-17-13/h1-8,11H,9H2.
What are the key properties of 3-(1,2-benzoxazol-3-yl)-1-pyridin-2-ylpyrrolidine-2,5-dione?
3-(1,2-benzoxazol-3-yl)-1-pyridin-2-ylpyrrolidine-2,5-dione has a molecular weight of 293.28 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-benzoxazol-3-yl)-1-pyridin-2-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 118708193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).