5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione

C21H15BrN2O5 — CID 2885161

About 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione

5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione (PubChem CID 2885161) has the molecular formula C21H15BrN2O5 and a molecular weight of 455.26 g/mol. Its IUPAC name is 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
• PubChem CID: 2885161
• Molecular Formula: C21H15BrN2O5
• Molecular Weight: 455.26 g/mol
• Exact Mass: 454.02
• IUPAC Name: 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
• SMILES: O=C1c2ccc(-c3nc4ccc(Br)cc4c(=O)o3)cc2C(=O)N1CC1CCCO1
• InChI: InChI=1S/C21H15BrN2O5/c22-12-4-6-17-16(9-12)21(27)29-18(23-17)11-3-5-14-15(8-11)20(26)24(19(14)25)10-13-2-1-7-28-13/h3-6,8-9,13H,1-2,7,10H2
• InChIKey: GLXWQXRYASIFFC-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 89.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.26
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione?

The IUPAC name of 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione (CID 2885161) is 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione.

What is the SMILES notation for 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione?

The canonical SMILES for 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione is O=C1c2ccc(-c3nc4ccc(Br)cc4c(=O)o3)cc2C(=O)N1CC1CCCO1.

What is the InChIKey of 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione?

The InChIKey is GLXWQXRYASIFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2O5/c22-12-4-6-17-16(9-12)21(27)29-18(23-17)11-3-5-14-15(8-11)20(26)24(19(14)25)10-13-2-1-7-28-13/h3-6,8-9,13H,1-2,7,10H2.

What are the key properties of 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione?

5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione has a molecular weight of 455.26 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 2885161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).