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58161-31-2 molecular structure
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8-nitro-1,2,3,4-tetrahydronaphthalen-1-one

ChemBase ID: 287032
Molecular Formular: C10H9NO3
Molecular Mass: 191.18336
Monoisotopic Mass: 191.05824315
SMILES and InChIs

SMILES:
O=C1CCCc2c1c([N+](=O)[O-])ccc2
Canonical SMILES:
O=C1CCCc2c1c(ccc2)[N+](=O)[O-]
InChI:
InChI=1S/C10H9NO3/c12-9-6-2-4-7-3-1-5-8(10(7)9)11(13)14/h1,3,5H,2,4,6H2
InChIKey:
UKKCVYLILLBOTM-UHFFFAOYSA-N

Cite this record

CBID:287032 http://www.chembase.cn/molecule-287032.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-nitro-1,2,3,4-tetrahydronaphthalen-1-one
IUPAC Traditional name
8-nitro-3,4-dihydro-2H-naphthalen-1-one
Synonyms
8-Nitro-3,4-dihydronaphthalen-1(2H)-one
CAS Number
58161-31-2
MDL Number
MFCD09751535
PubChem SID
180672563
PubChem CID
13012494

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD111440 Please log in.
Data Source Data ID
PubChem 13012494 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 2.221109  Molar Refractivity 50.6472 cm3
Polarizability 18.90978 Å3 Polar Surface Area 60.21 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 15.324471  H Acceptors
H Donor LogD (pH = 5.5) 2.221109 
LogD (pH = 7.4) 2.221109 

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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