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76693-04-4 molecular structure
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4,4-dimethyl-1,2,3,4-tetrahydroquinolin-2-one

ChemBase ID: 289281
Molecular Formular: C11H13NO
Molecular Mass: 175.22702
Monoisotopic Mass: 175.09971404
SMILES and InChIs

SMILES:
CC1(C)CC(=O)Nc2c1cccc2
Canonical SMILES:
O=C1Nc2ccccc2C(C1)(C)C
InChI:
InChI=1S/C11H13NO/c1-11(2)7-10(13)12-9-6-4-3-5-8(9)11/h3-6H,7H2,1-2H3,(H,12,13)
InChIKey:
HMOBRUPKXAKFHS-UHFFFAOYSA-N

Cite this record

CBID:289281 http://www.chembase.cn/molecule-289281.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,4-dimethyl-1,2,3,4-tetrahydroquinolin-2-one
IUPAC Traditional name
4,4-dimethyl-1,3-dihydroquinolin-2-one
Synonyms
4,4-Dimethyl-3,4-dihydroquinolin-2(1H)-one
CAS Number
76693-04-4
PubChem SID
180674812
PubChem CID
14209945

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD218350 Please log in.
Data Source Data ID
PubChem 14209945 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.782354  H Acceptors
H Donor LogD (pH = 5.5) 2.1036851 
LogD (pH = 7.4) 2.103685  Log P 2.1036851 
Molar Refractivity 53.2096 cm3 Polarizability 20.001944 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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