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913194-96-4 molecular structure
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6-iodo-8-methyl-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione

ChemBase ID: 71060
Molecular Formular: C9H6INO3
Molecular Mass: 303.05331
Monoisotopic Mass: 302.93924106
SMILES and InChIs

SMILES:
c12c(=O)oc(=O)[nH]c1c(cc(c2)I)C
Canonical SMILES:
Ic1cc(C)c2c(c1)c(=O)oc(=O)[nH]2
InChI:
InChI=1S/C9H6INO3/c1-4-2-5(10)3-6-7(4)11-9(13)14-8(6)12/h2-3H,1H3,(H,11,13)
InChIKey:
ARJUBKFFRMOQTO-UHFFFAOYSA-N

Cite this record

CBID:71060 http://www.chembase.cn/molecule-71060.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-iodo-8-methyl-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
IUPAC Traditional name
6-iodo-8-methyl-1H-3,1-benzoxazine-2,4-dione
Synonyms
6-Iodo-8-methyl-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
CAS Number
913194-96-4
MDL Number
MFCD09029818
PubChem SID
162036766
PubChem CID
11197415

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11197415 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.421192  H Acceptors
H Donor LogD (pH = 5.5) 2.9184246 
LogD (pH = 7.4) 2.9145637  Log P 2.918474 
Molar Refractivity 60.23 cm3 Polarizability 22.390045 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
283 - 286 °C expand Show data source
283-286°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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