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33209-71-1 molecular structure
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4,4-dimethyl-7-nitro-1,2,3,4-tetrahydronaphthalen-1-one

ChemBase ID: 796255
Molecular Formular: C12H13NO3
Molecular Mass: 219.23652
Monoisotopic Mass: 219.08954328
SMILES and InChIs

SMILES:
c1(cc2c(cc1)C(CCC2=O)(C)C)[N+](=O)[O-]
Canonical SMILES:
O=C1CCC(c2c1cc(cc2)[N+](=O)[O-])(C)C
InChI:
InChI=1S/C12H13NO3/c1-12(2)6-5-11(14)9-7-8(13(15)16)3-4-10(9)12/h3-4,7H,5-6H2,1-2H3
InChIKey:
KOVWIHLDVUKCFY-UHFFFAOYSA-N

Cite this record

CBID:796255 http://www.chembase.cn/molecule-796255.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,4-dimethyl-7-nitro-1,2,3,4-tetrahydronaphthalen-1-one
IUPAC Traditional name
4,4-dimethyl-7-nitro-2,3-dihydronaphthalen-1-one
Synonyms
4,4-dimethyl-7-nitro-3,4-dihydronaphthalen-1(2H)-one
CAS Number
33209-71-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O2043 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.849662  H Acceptors
H Donor LogD (pH = 5.5) 2.808175 
LogD (pH = 7.4) 2.808175  Log P 2.808175 
Molar Refractivity 59.6709 cm3 Polarizability 22.570702 Å3
Polar Surface Area 60.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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