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474799-41-2 molecular structure
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6-nitro-2,3-dihydro-1H-indol-2-one

ChemBase ID: 292770
Molecular Formular: C8H6N2O3
Molecular Mass: 178.14484
Monoisotopic Mass: 178.03784206
SMILES and InChIs

SMILES:
[N+](=O)([O-])c1ccc2CC(=O)Nc2c1
Canonical SMILES:
O=C1Cc2c(N1)cc(cc2)[N+](=O)[O-]
InChI:
InChI=1S/C8H6N2O3/c11-8-3-5-1-2-6(10(12)13)4-7(5)9-8/h1-2,4H,3H2,(H,9,11)
InChIKey:
WYCVARGVMCGNMC-UHFFFAOYSA-N

Cite this record

CBID:292770 http://www.chembase.cn/molecule-292770.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-nitro-2,3-dihydro-1H-indol-2-one
IUPAC Traditional name
6-nitro-1,3-dihydroindol-2-one
Synonyms
6-Nitroindolin-2-one
CAS Number
474799-41-2
PubChem SID
180678301
PubChem CID
17960994

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17960994 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.17255  H Acceptors
H Donor LogD (pH = 5.5) 1.0120335 
LogD (pH = 7.4) 1.0119612  Log P 1.0120344 
Molar Refractivity 45.9054 cm3 Polarizability 16.422241 Å3
Polar Surface Area 72.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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