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

C14H14N2O3 — CID 118708186

IUPAC3-(1,2-benzoxazol-3-yl)-1-propylpyrrolidine-2,5-dione
SMILESCCCN1C(=O)CC(c2noc3ccccc23)C1=O
InChIInChI=1S/C14H14N2O3/c1-2-7-16-12(17)8-10(14(16)18)13-9-5-3-4-6-11(9)19-15-13/h3-6,10H,2,7-8H2,1H3
InChIKeyQITUPDPNUFOEER-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.08
Rot. Bonds3

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

3-(1,2-benzoxazol-3-yl)-1-propylpyrrolidine-2,5-dione (PubChem CID 118708186) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 3-(1,2-benzoxazol-3-yl)-1-propylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(1,2-benzoxazol-3-yl)-1-propylpyrrolidine-2,5-dione
PubChem CID118708186
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name3-(1,2-benzoxazol-3-yl)-1-propylpyrrolidine-2,5-dione
SMILESCCCN1C(=O)CC(c2noc3ccccc23)C1=O
InChIInChI=1S/C14H14N2O3/c1-2-7-16-12(17)8-10(14(16)18)13-9-5-3-4-6-11(9)19-15-13/h3-6,10H,2,7-8H2,1H3
InChIKeyQITUPDPNUFOEER-UHFFFAOYSA-N
XLogP2.08
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.08
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-propylpyrrolidine-2,5-dione?
The IUPAC name of 3-(1,2-benzoxazol-3-yl)-1-propylpyrrolidine-2,5-dione (CID 118708186) is 3-(1,2-benzoxazol-3-yl)-1-propylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(1,2-benzoxazol-3-yl)-1-propylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(1,2-benzoxazol-3-yl)-1-propylpyrrolidine-2,5-dione is CCCN1C(=O)CC(c2noc3ccccc23)C1=O.
What is the InChIKey of 3-(1,2-benzoxazol-3-yl)-1-propylpyrrolidine-2,5-dione?
The InChIKey is QITUPDPNUFOEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-2-7-16-12(17)8-10(14(16)18)13-9-5-3-4-6-11(9)19-15-13/h3-6,10H,2,7-8H2,1H3.
What are the key properties of 3-(1,2-benzoxazol-3-yl)-1-propylpyrrolidine-2,5-dione?
3-(1,2-benzoxazol-3-yl)-1-propylpyrrolidine-2,5-dione has a molecular weight of 258.28 g/mol, XLogP of 2.08, 3 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-propylpyrrolidine-2,5-dione is sourced from PubChem (CID 118708186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).