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607-28-3 molecular structure
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3-(hydroxyimino)-2,3-dihydro-1H-indol-2-one

ChemBase ID: 109610
Molecular Formular: C8H6N2O2
Molecular Mass: 162.14544
Monoisotopic Mass: 162.04292744
SMILES and InChIs

SMILES:
O/N=C/1\C(=O)Nc2c1cccc2
Canonical SMILES:
O/N=C/1\C(=O)Nc2c1cccc2
InChI:
InChI=1S/C8H6N2O2/c11-8-7(10-12)5-3-1-2-4-6(5)9-8/h1-4,12H,(H,9,10,11)
InChIKey:
LNMAXZZQNSPQSR-UHFFFAOYSA-N

Cite this record

CBID:109610 http://www.chembase.cn/molecule-109610.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(hydroxyimino)-2,3-dihydro-1H-indol-2-one
(3Z)-3-(hydroxyimino)-2,3-dihydro-1H-indol-2-one
IUPAC Traditional name
3-(hydroxyimino)-1H-indol-2-one
(3Z)-3-(hydroxyimino)-1H-indol-2-one
Synonyms
ISATIN-β-OXIME
(Z)-3-(hydroxyimino)indolin-2-one
beta-Isatoxime
Isatin-3-oxime
(3Z)-1H-indole-2,3-dione 3-oxime
靛红-3-肟
CAS Number
607-28-3
EC Number
210-132-2
MDL Number
MFCD00014568
Beilstein Number
136198
PubChem SID
162095194
PubChem CID
5351629

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.083987  H Acceptors
H Donor LogD (pH = 5.5) 0.8609144 
LogD (pH = 7.4) -0.3391698  Log P 0.96102333 
Molar Refractivity 44.2967 cm3 Polarizability 15.907499 Å3
Polar Surface Area 61.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
242 - 244°C expand Show data source
ca 228°C dec. expand Show data source
Hydrophobicity(logP)
-0.822 expand Show data source
RTECS
NL7980000 expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05211814 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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