2-(3-oxo-4H-1,4-benzoxazin-6-yl)isoindole-1,3-dione

C16H10N2O4 — CID 3733813

IUPAC2-(3-oxo-4H-1,4-benzoxazin-6-yl)isoindole-1,3-dione
SMILESO=C1COc2ccc(N3C(=O)c4ccccc4C3=O)cc2N1
InChIInChI=1S/C16H10N2O4/c19-14-8-22-13-6-5-9(7-12(13)17-14)18-15(20)10-3-1-2-4-11(10)16(18)21/h1-7H,8H2,(H,17,19)
InChIKeyYURIZIHLOWOECY-UHFFFAOYSA-N
MW294.27 g/mol
LogP1.82
Rot. Bonds1

About 2-(3-oxo-4H-1,4-benzoxazin-6-yl)isoindole-1,3-dione

2-(3-oxo-4H-1,4-benzoxazin-6-yl)isoindole-1,3-dione (PubChem CID 3733813) has the molecular formula C16H10N2O4 and a molecular weight of 294.27 g/mol. Its IUPAC name is 2-(3-oxo-4H-1,4-benzoxazin-6-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-oxo-4H-1,4-benzoxazin-6-yl)isoindole-1,3-dione
PubChem CID3733813
Molecular FormulaC16H10N2O4
Molecular Weight294.27 g/mol
Exact Mass294.06
IUPAC Name2-(3-oxo-4H-1,4-benzoxazin-6-yl)isoindole-1,3-dione
SMILESO=C1COc2ccc(N3C(=O)c4ccccc4C3=O)cc2N1
InChIInChI=1S/C16H10N2O4/c19-14-8-22-13-6-5-9(7-12(13)17-14)18-15(20)10-3-1-2-4-11(10)16(18)21/h1-7H,8H2,(H,17,19)
InChIKeyYURIZIHLOWOECY-UHFFFAOYSA-N
XLogP1.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 51.82
H-Bond Donors ≤ 51
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 2-(3-oxo-4H-1,4-benzoxazin-6-yl)isoindole-1,3-dione?
The IUPAC name of 2-(3-oxo-4H-1,4-benzoxazin-6-yl)isoindole-1,3-dione (CID 3733813) is 2-(3-oxo-4H-1,4-benzoxazin-6-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(3-oxo-4H-1,4-benzoxazin-6-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(3-oxo-4H-1,4-benzoxazin-6-yl)isoindole-1,3-dione is O=C1COc2ccc(N3C(=O)c4ccccc4C3=O)cc2N1.
What is the InChIKey of 2-(3-oxo-4H-1,4-benzoxazin-6-yl)isoindole-1,3-dione?
The InChIKey is YURIZIHLOWOECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O4/c19-14-8-22-13-6-5-9(7-12(13)17-14)18-15(20)10-3-1-2-4-11(10)16(18)21/h1-7H,8H2,(H,17,19).
What are the key properties of 2-(3-oxo-4H-1,4-benzoxazin-6-yl)isoindole-1,3-dione?
2-(3-oxo-4H-1,4-benzoxazin-6-yl)isoindole-1,3-dione has a molecular weight of 294.27 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-4H-1,4-benzoxazin-6-yl)isoindole-1,3-dione is sourced from PubChem (CID 3733813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).