2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]isoindole-1,3-dione

C17H12N2O4 — CID 752257

IUPAC2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCn1c(=O)oc2ccccc21
InChIInChI=1S/C17H12N2O4/c20-15-11-5-1-2-6-12(11)16(21)19(15)10-9-18-13-7-3-4-8-14(13)23-17(18)22/h1-8H,9-10H2
InChIKeyCWJOMMVHITXDJI-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.89
Rot. Bonds3

About 2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]isoindole-1,3-dione

2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]isoindole-1,3-dione (PubChem CID 752257) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is 2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]isoindole-1,3-dione
PubChem CID752257
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCn1c(=O)oc2ccccc21
InChIInChI=1S/C17H12N2O4/c20-15-11-5-1-2-6-12(11)16(21)19(15)10-9-18-13-7-3-4-8-14(13)23-17(18)22/h1-8H,9-10H2
InChIKeyCWJOMMVHITXDJI-UHFFFAOYSA-N
XLogP1.89
TPSA72.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.89
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 2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]isoindole-1,3-dione (CID 752257) is 2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCn1c(=O)oc2ccccc21.
What is the InChIKey of 2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]isoindole-1,3-dione?
The InChIKey is CWJOMMVHITXDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4/c20-15-11-5-1-2-6-12(11)16(21)19(15)10-9-18-13-7-3-4-8-14(13)23-17(18)22/h1-8H,9-10H2.
What are the key properties of 2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]isoindole-1,3-dione?
2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]isoindole-1,3-dione has a molecular weight of 308.29 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 752257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).