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19155-24-9 molecular structure
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3,3-dimethyl-2,3-dihydro-1H-indol-2-one

ChemBase ID: 69122
Molecular Formular: C10H11NO
Molecular Mass: 161.20044
Monoisotopic Mass: 161.08406398
SMILES and InChIs

SMILES:
N1C(=O)C(c2ccccc12)(C)C
Canonical SMILES:
O=C1Nc2c(C1(C)C)cccc2
InChI:
InChI=1S/C10H11NO/c1-10(2)7-5-3-4-6-8(7)11-9(10)12/h3-6H,1-2H3,(H,11,12)
InChIKey:
KEZHRKOVLKUYCQ-UHFFFAOYSA-N

Cite this record

CBID:69122 http://www.chembase.cn/molecule-69122.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,3-dimethyl-2,3-dihydro-1H-indol-2-one
IUPAC Traditional name
3,3-dimethyl-1H-indol-2-one
Synonyms
3,3-dimethyl-2,3-dihydro-1H-indol-2-one
3,3-Dimethylindolin-2-one
CAS Number
19155-24-9
MDL Number
MFCD00158549
PubChem SID
162034851
PubChem CID
313100

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.267366  H Acceptors
H Donor LogD (pH = 5.5) 2.1710508 
LogD (pH = 7.4) 2.1710503  Log P 2.1710508 
Molar Refractivity 48.6604 cm3 Polarizability 18.156881 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.745 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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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