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50332-66-6 molecular structure
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3-nitro-1,4-dihydroquinolin-4-one

ChemBase ID: 58246
Molecular Formular: C9H6N2O3
Molecular Mass: 190.15554
Monoisotopic Mass: 190.03784206
SMILES and InChIs

SMILES:
c1([N+](=O)[O-])c(=O)c2c([nH]c1)cccc2
Canonical SMILES:
[O-][N+](=O)c1c[nH]c2c(c1=O)cccc2
InChI:
InChI=1S/C9H6N2O3/c12-9-6-3-1-2-4-7(6)10-5-8(9)11(13)14/h1-5H,(H,10,12)
InChIKey:
ZWISCKSGNCMAQO-UHFFFAOYSA-N

Cite this record

CBID:58246 http://www.chembase.cn/molecule-58246.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-nitro-1,4-dihydroquinolin-4-one
IUPAC Traditional name
3-nitro-1H-quinolin-4-one
Synonyms
3-Nitroquinolin-4(1H)-one
CAS Number
50332-66-6
MDL Number
MFCD01820324
PubChem SID
162063009
PubChem CID
316988

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 316988 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.9731693  H Acceptors
H Donor LogD (pH = 5.5) 1.697277 
LogD (pH = 7.4) 1.2002995  Log P 1.7109182 
Molar Refractivity 51.3124 cm3 Polarizability 18.029985 Å3
Polar Surface Area 74.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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