5-(4-oxo-1,3-benzoxazin-2-yl)isoindole-1,3-dione

C16H8N2O4 — CID 68786236

IUPAC5-(4-oxo-1,3-benzoxazin-2-yl)isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(-c3nc(=O)c4ccccc4o3)ccc21
InChIInChI=1S/C16H8N2O4/c19-13-9-6-5-8(7-11(9)15(21)17-13)16-18-14(20)10-3-1-2-4-12(10)22-16/h1-7H,(H,17,19,21)
InChIKeyIZFSGKOJIRNNIK-UHFFFAOYSA-N
MW292.25 g/mol
LogP1.74
Rot. Bonds1

About 5-(4-oxo-1,3-benzoxazin-2-yl)isoindole-1,3-dione

5-(4-oxo-1,3-benzoxazin-2-yl)isoindole-1,3-dione (PubChem CID 68786236) has the molecular formula C16H8N2O4 and a molecular weight of 292.25 g/mol. Its IUPAC name is 5-(4-oxo-1,3-benzoxazin-2-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(4-oxo-1,3-benzoxazin-2-yl)isoindole-1,3-dione
PubChem CID68786236
Molecular FormulaC16H8N2O4
Molecular Weight292.25 g/mol
Exact Mass292.05
IUPAC Name5-(4-oxo-1,3-benzoxazin-2-yl)isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(-c3nc(=O)c4ccccc4o3)ccc21
InChIInChI=1S/C16H8N2O4/c19-13-9-6-5-8(7-11(9)15(21)17-13)16-18-14(20)10-3-1-2-4-12(10)22-16/h1-7H,(H,17,19,21)
InChIKeyIZFSGKOJIRNNIK-UHFFFAOYSA-N
XLogP1.74
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-oxo-1,3-benzoxazin-2-yl)phenyl]-1,3-benzoxazin-4-one
CID 68742008
2-(4-chlorophenyl)-1,3-benzoxazin-4-one
CID 754553
2-(2-hydroxyphenyl)-1,3-benzoxazin-4-one
CID 135685723
6-(1,3-benzoxazol-2-yl)benzo[de]isoquinoline-1,3-dione
CID 155420196
2-(2-hydroxy-5-methoxyphenyl)-1,3-benzoxazin-4-one
CID 135763141
2-[6-(4-oxo-3,1-benzoxazin-2-yl)naphthalen-2-yl]-3,1-benzoxazin-4-one
CID 13267780
5-[4-(2-phenylethyl)phenyl]isoindole-1,3-dione
CID 142766424
(3E)-6-(1,3-benzoxazol-2-yl)-3-[(2-ethoxyphenyl)methylidene]-1H-indol-2-one
CID 11639542
5-(1,3-benzoxazol-2-yl)-2-benzylisoindole-1,3-dione
CID 2204236
CID 158403573
CID 158403573
lithium isoindole-1,3-dione
CID 18764300
2-(3,4-dichlorophenyl)-3,1-benzoxazin-4-one
CID 625977

Frequently Asked Questions

What is the IUPAC name of 5-(4-oxo-1,3-benzoxazin-2-yl)isoindole-1,3-dione?
The IUPAC name of 5-(4-oxo-1,3-benzoxazin-2-yl)isoindole-1,3-dione (CID 68786236) is 5-(4-oxo-1,3-benzoxazin-2-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-(4-oxo-1,3-benzoxazin-2-yl)isoindole-1,3-dione?
The canonical SMILES for 5-(4-oxo-1,3-benzoxazin-2-yl)isoindole-1,3-dione is O=C1NC(=O)c2cc(-c3nc(=O)c4ccccc4o3)ccc21.
What is the InChIKey of 5-(4-oxo-1,3-benzoxazin-2-yl)isoindole-1,3-dione?
The InChIKey is IZFSGKOJIRNNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N2O4/c19-13-9-6-5-8(7-11(9)15(21)17-13)16-18-14(20)10-3-1-2-4-12(10)22-16/h1-7H,(H,17,19,21).
What are the key properties of 5-(4-oxo-1,3-benzoxazin-2-yl)isoindole-1,3-dione?
5-(4-oxo-1,3-benzoxazin-2-yl)isoindole-1,3-dione has a molecular weight of 292.25 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-oxo-1,3-benzoxazin-2-yl)isoindole-1,3-dione is sourced from PubChem (CID 68786236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).