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

C18H11BrN2O4 — CID 4243875

IUPAC5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-ethylisoindole-1,3-dione
SMILESCCN1C(=O)c2ccc(-c3nc4ccc(Br)cc4c(=O)o3)cc2C1=O
InChIInChI=1S/C18H11BrN2O4/c1-2-21-16(22)11-5-3-9(7-12(11)17(21)23)15-20-14-6-4-10(19)8-13(14)18(24)25-15/h3-8H,2H2,1H3
InChIKeyOJDFNWHPYWPOPI-UHFFFAOYSA-N
MW399.20 g/mol
LogP3.23
Rot. Bonds2

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

5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-ethylisoindole-1,3-dione (PubChem CID 4243875) has the molecular formula C18H11BrN2O4 and a molecular weight of 399.20 g/mol. Its IUPAC name is 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-ethylisoindole-1,3-dione.

Molecular Properties

Compound Name5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-ethylisoindole-1,3-dione
PubChem CID4243875
Molecular FormulaC18H11BrN2O4
Molecular Weight399.20 g/mol
Exact Mass397.99
IUPAC Name5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-ethylisoindole-1,3-dione
SMILESCCN1C(=O)c2ccc(-c3nc4ccc(Br)cc4c(=O)o3)cc2C1=O
InChIInChI=1S/C18H11BrN2O4/c1-2-21-16(22)11-5-3-9(7-12(11)17(21)23)15-20-14-6-4-10(19)8-13(14)18(24)25-15/h3-8H,2H2,1H3
InChIKeyOJDFNWHPYWPOPI-UHFFFAOYSA-N
XLogP3.23
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.20
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-ethylisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-ethylisoindole-1,3-dione?
The IUPAC name of 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-ethylisoindole-1,3-dione (CID 4243875) is 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-ethylisoindole-1,3-dione.
What is the SMILES notation for 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-ethylisoindole-1,3-dione?
The canonical SMILES for 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-ethylisoindole-1,3-dione is CCN1C(=O)c2ccc(-c3nc4ccc(Br)cc4c(=O)o3)cc2C1=O.
What is the InChIKey of 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-ethylisoindole-1,3-dione?
The InChIKey is OJDFNWHPYWPOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrN2O4/c1-2-21-16(22)11-5-3-9(7-12(11)17(21)23)15-20-14-6-4-10(19)8-13(14)18(24)25-15/h3-8H,2H2,1H3.
What are the key properties of 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-ethylisoindole-1,3-dione?
5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-ethylisoindole-1,3-dione has a molecular weight of 399.20 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-ethylisoindole-1,3-dione is sourced from PubChem (CID 4243875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).