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

C23H13BrN2O4 — CID 1288570

IUPAC2-benzyl-5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione
SMILESO=C1c2ccc(-c3nc4ccc(Br)cc4c(=O)o3)cc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C23H13BrN2O4/c24-15-7-9-19-18(11-15)23(29)30-20(25-19)14-6-8-16-17(10-14)22(28)26(21(16)27)12-13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyZVKIGDNGOMBOHF-UHFFFAOYSA-N
MW461.27 g/mol
LogP4.41
Rot. Bonds3

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

2-benzyl-5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione (PubChem CID 1288570) has the molecular formula C23H13BrN2O4 and a molecular weight of 461.27 g/mol. Its IUPAC name is 2-benzyl-5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-benzyl-5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione
PubChem CID1288570
Molecular FormulaC23H13BrN2O4
Molecular Weight461.27 g/mol
Exact Mass460.01
IUPAC Name2-benzyl-5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione
SMILESO=C1c2ccc(-c3nc4ccc(Br)cc4c(=O)o3)cc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C23H13BrN2O4/c24-15-7-9-19-18(11-15)23(29)30-20(25-19)14-6-8-16-17(10-14)22(28)26(21(16)27)12-13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyZVKIGDNGOMBOHF-UHFFFAOYSA-N
XLogP4.41
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.27
LogP ≤ 54.41
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-benzyl-5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione?
The IUPAC name of 2-benzyl-5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione (CID 1288570) is 2-benzyl-5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-benzyl-5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione?
The canonical SMILES for 2-benzyl-5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione is O=C1c2ccc(-c3nc4ccc(Br)cc4c(=O)o3)cc2C(=O)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione?
The InChIKey is ZVKIGDNGOMBOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13BrN2O4/c24-15-7-9-19-18(11-15)23(29)30-20(25-19)14-6-8-16-17(10-14)22(28)26(21(16)27)12-13-4-2-1-3-5-13/h1-11H,12H2.
What are the key properties of 2-benzyl-5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione?
2-benzyl-5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione has a molecular weight of 461.27 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione is sourced from PubChem (CID 1288570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).