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

C17H9BrN2O4 — CID 1026112

IUPAC5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-methylisoindole-1,3-dione
SMILESCN1C(=O)c2ccc(-c3nc4ccc(Br)cc4c(=O)o3)cc2C1=O
InChIInChI=1S/C17H9BrN2O4/c1-20-15(21)10-4-2-8(6-11(10)16(20)22)14-19-13-5-3-9(18)7-12(13)17(23)24-14/h2-7H,1H3
InChIKeySWOINTZTAGVBAW-UHFFFAOYSA-N
MW385.17 g/mol
LogP2.84
Rot. Bonds1

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

5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-methylisoindole-1,3-dione (PubChem CID 1026112) has the molecular formula C17H9BrN2O4 and a molecular weight of 385.17 g/mol. Its IUPAC name is 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-methylisoindole-1,3-dione
PubChem CID1026112
Molecular FormulaC17H9BrN2O4
Molecular Weight385.17 g/mol
Exact Mass383.97
IUPAC Name5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-methylisoindole-1,3-dione
SMILESCN1C(=O)c2ccc(-c3nc4ccc(Br)cc4c(=O)o3)cc2C1=O
InChIInChI=1S/C17H9BrN2O4/c1-20-15(21)10-4-2-8(6-11(10)16(20)22)14-19-13-5-3-9(18)7-12(13)17(23)24-14/h2-7H,1H3
InChIKeySWOINTZTAGVBAW-UHFFFAOYSA-N
XLogP2.84
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.17
LogP ≤ 52.84
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-methylisoindole-1,3-dione?
The IUPAC name of 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-methylisoindole-1,3-dione (CID 1026112) is 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-methylisoindole-1,3-dione.
What is the SMILES notation for 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-methylisoindole-1,3-dione?
The canonical SMILES for 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-methylisoindole-1,3-dione is CN1C(=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-methylisoindole-1,3-dione?
The InChIKey is SWOINTZTAGVBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrN2O4/c1-20-15(21)10-4-2-8(6-11(10)16(20)22)14-19-13-5-3-9(18)7-12(13)17(23)24-14/h2-7H,1H3.
What are the key properties of 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-methylisoindole-1,3-dione?
5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-methylisoindole-1,3-dione has a molecular weight of 385.17 g/mol, XLogP of 2.84, 1 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-methylisoindole-1,3-dione is sourced from PubChem (CID 1026112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).