2-[(6-iodo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione

C17H9IN2O4 — CID 1036244

IUPAC2-[(6-iodo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1nc2ccc(I)cc2c(=O)o1
InChIInChI=1S/C17H9IN2O4/c18-9-5-6-13-12(7-9)17(23)24-14(19-13)8-20-15(21)10-3-1-2-4-11(10)16(20)22/h1-7H,8H2
InChIKeyOWPBSWMJHJKKGT-UHFFFAOYSA-N
MW432.17 g/mol
LogP2.59
Rot. Bonds2

About 2-[(6-iodo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione

2-[(6-iodo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione (PubChem CID 1036244) has the molecular formula C17H9IN2O4 and a molecular weight of 432.17 g/mol. Its IUPAC name is 2-[(6-iodo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(6-iodo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione
PubChem CID1036244
Molecular FormulaC17H9IN2O4
Molecular Weight432.17 g/mol
Exact Mass431.96
IUPAC Name2-[(6-iodo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1nc2ccc(I)cc2c(=O)o1
InChIInChI=1S/C17H9IN2O4/c18-9-5-6-13-12(7-9)17(23)24-14(19-13)8-20-15(21)10-3-1-2-4-11(10)16(20)22/h1-7H,8H2
InChIKeyOWPBSWMJHJKKGT-UHFFFAOYSA-N
XLogP2.59
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.17
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(6-iodo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-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 2-[(6-iodo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(6-iodo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione (CID 1036244) is 2-[(6-iodo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(6-iodo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(6-iodo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1nc2ccc(I)cc2c(=O)o1.
What is the InChIKey of 2-[(6-iodo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione?
The InChIKey is OWPBSWMJHJKKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9IN2O4/c18-9-5-6-13-12(7-9)17(23)24-14(19-13)8-20-15(21)10-3-1-2-4-11(10)16(20)22/h1-7H,8H2.
What are the key properties of 2-[(6-iodo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione?
2-[(6-iodo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione has a molecular weight of 432.17 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-iodo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 1036244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).