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1127-59-9 molecular structure
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7-methyl-2,3-dihydro-1H-indole-2,3-dione

ChemBase ID: 27558
Molecular Formular: C9H7NO2
Molecular Mass: 161.15738
Monoisotopic Mass: 161.04767847
SMILES and InChIs

SMILES:
N1C(=O)C(=O)c2c1c(ccc2)C
Canonical SMILES:
O=C1Nc2c(C1=O)cccc2C
InChI:
InChI=1S/C9H7NO2/c1-5-3-2-4-6-7(5)10-9(12)8(6)11/h2-4H,1H3,(H,10,11,12)
InChIKey:
UEHZKEABUOAZSH-UHFFFAOYSA-N

Cite this record

CBID:27558 http://www.chembase.cn/molecule-27558.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-methyl-2,3-dihydro-1H-indole-2,3-dione
IUPAC Traditional name
7-methyl-1H-indole-2,3-dione
Synonyms
7-Methyl-1H-indole-2,3-dione
7-Methyl-1H-indole-2,3-dione
7-methylindoline-2,3-dione
7-Methylisatin
CAS Number
1127-59-9
MDL Number
MFCD00022797
PubChem SID
160990865
PubChem CID
14313

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.970056  H Acceptors
H Donor LogD (pH = 5.5) 2.1148252 
LogD (pH = 7.4) 2.1040137  Log P 2.114965 
Molar Refractivity 45.5162 cm3 Polarizability 16.303865 Å3
Polar Surface Area 46.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
175 - 177°C expand Show data source
Partition Coefficient
0.74 expand Show data source
Hydrophobicity(logP)
1.327 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
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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