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

C21H17BrN2O4 — CID 1025929

IUPAC5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-(3-methylbutyl)isoindole-1,3-dione
SMILESCC(C)CCN1C(=O)c2ccc(-c3nc4ccc(Br)cc4c(=O)o3)cc2C1=O
InChIInChI=1S/C21H17BrN2O4/c1-11(2)7-8-24-19(25)14-5-3-12(9-15(14)20(24)26)18-23-17-6-4-13(22)10-16(17)21(27)28-18/h3-6,9-11H,7-8H2,1-2H3
InChIKeyUFNPXDAHUFVUKK-UHFFFAOYSA-N
MW441.28 g/mol
LogP4.26
Rot. Bonds4

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

5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-(3-methylbutyl)isoindole-1,3-dione (PubChem CID 1025929) has the molecular formula C21H17BrN2O4 and a molecular weight of 441.28 g/mol. Its IUPAC name is 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-(3-methylbutyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-(3-methylbutyl)isoindole-1,3-dione
PubChem CID1025929
Molecular FormulaC21H17BrN2O4
Molecular Weight441.28 g/mol
Exact Mass440.04
IUPAC Name5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-(3-methylbutyl)isoindole-1,3-dione
SMILESCC(C)CCN1C(=O)c2ccc(-c3nc4ccc(Br)cc4c(=O)o3)cc2C1=O
InChIInChI=1S/C21H17BrN2O4/c1-11(2)7-8-24-19(25)14-5-3-12(9-15(14)20(24)26)18-23-17-6-4-13(22)10-16(17)21(27)28-18/h3-6,9-11H,7-8H2,1-2H3
InChIKeyUFNPXDAHUFVUKK-UHFFFAOYSA-N
XLogP4.26
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.28
LogP ≤ 54.26
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 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-(3-methylbutyl)isoindole-1,3-dione?
The IUPAC name of 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-(3-methylbutyl)isoindole-1,3-dione (CID 1025929) is 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-(3-methylbutyl)isoindole-1,3-dione.
What is the SMILES notation for 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-(3-methylbutyl)isoindole-1,3-dione?
The canonical SMILES for 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-(3-methylbutyl)isoindole-1,3-dione is CC(C)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-(3-methylbutyl)isoindole-1,3-dione?
The InChIKey is UFNPXDAHUFVUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O4/c1-11(2)7-8-24-19(25)14-5-3-12(9-15(14)20(24)26)18-23-17-6-4-13(22)10-16(17)21(27)28-18/h3-6,9-11H,7-8H2,1-2H3.
What are the key properties of 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-(3-methylbutyl)isoindole-1,3-dione?
5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-(3-methylbutyl)isoindole-1,3-dione has a molecular weight of 441.28 g/mol, XLogP of 4.26, 4 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-(3-methylbutyl)isoindole-1,3-dione is sourced from PubChem (CID 1025929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).