6-iodo-6H-3,1-benzoxazine-2,4-dione

C8H4INO3 — CID 71652093

IUPAC6-iodo-6H-3,1-benzoxazine-2,4-dione
SMILESO=C1N=C2C=CC(I)C=C2C(=O)O1
InChIInChI=1S/C8H4INO3/c9-4-1-2-6-5(3-4)7(11)13-8(12)10-6/h1-4H
InChIKeyHJOSRYDBUUSDMZ-UHFFFAOYSA-N
MW289.03 g/mol
LogP1.40
Rot. Bonds

About 6-iodo-6H-3,1-benzoxazine-2,4-dione

6-iodo-6H-3,1-benzoxazine-2,4-dione (PubChem CID 71652093) has the molecular formula C8H4INO3 and a molecular weight of 289.03 g/mol. Its IUPAC name is 6-iodo-6H-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name6-iodo-6H-3,1-benzoxazine-2,4-dione
PubChem CID71652093
Molecular FormulaC8H4INO3
Molecular Weight289.03 g/mol
Exact Mass288.92
IUPAC Name6-iodo-6H-3,1-benzoxazine-2,4-dione
SMILESO=C1N=C2C=CC(I)C=C2C(=O)O1
InChIInChI=1S/C8H4INO3/c9-4-1-2-6-5(3-4)7(11)13-8(12)10-6/h1-4H
InChIKeyHJOSRYDBUUSDMZ-UHFFFAOYSA-N
XLogP1.40
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.03
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

8-fluoro-8H-3,1-benzoxazine-2,4-dione
CID 71302988
6-fluoro-6H-3,1-benzoxazine-2,4-dione
CID 71303954
6-(trifluoromethyl)-6H-3,1-benzoxazine-2,4-dione
CID 76079274
2,4-dioxo-6H-3,1-benzoxazine-6-carboxylic acid
CID 71302419
8-Methylidene-3,1-benzoxazine-2,4-dione
CID 71303010
6-bromo-6H-3,1-benzoxazine-2,4-dione
CID 71303704
6-chloro-6H-3,1-benzoxazine-2,4-dione
CID 71303737
3,1-Benzoxazine-2,4,6-trione
CID 71303766
6-methoxy-6H-3,1-benzoxazine-2,4-dione
CID 71303780
6-Methylidene-3,1-benzoxazine-2,4-dione
CID 71303786
6-iodo-1-prop-2-enyl-6H-3,1-benzoxazin-1-ium-2,4-dione
CID 75084639
5aH-benzo[g][3,1]benzoxazine-2,4-dione
CID 77520331

Frequently Asked Questions

What is the IUPAC name of 6-iodo-6H-3,1-benzoxazine-2,4-dione?
The IUPAC name of 6-iodo-6H-3,1-benzoxazine-2,4-dione (CID 71652093) is 6-iodo-6H-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 6-iodo-6H-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 6-iodo-6H-3,1-benzoxazine-2,4-dione is O=C1N=C2C=CC(I)C=C2C(=O)O1.
What is the InChIKey of 6-iodo-6H-3,1-benzoxazine-2,4-dione?
The InChIKey is HJOSRYDBUUSDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4INO3/c9-4-1-2-6-5(3-4)7(11)13-8(12)10-6/h1-4H.
What are the key properties of 6-iodo-6H-3,1-benzoxazine-2,4-dione?
6-iodo-6H-3,1-benzoxazine-2,4-dione has a molecular weight of 289.03 g/mol, XLogP of 1.40, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-6H-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 71652093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).