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55805-95-3 molecular structure
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1-(2-hydroxy-5-nitrophenyl)propan-1-one

ChemBase ID: 294590
Molecular Formular: C9H9NO4
Molecular Mass: 195.17206
Monoisotopic Mass: 195.05315777
SMILES and InChIs

SMILES:
CCC(=O)c1cc([N+](=O)[O-])ccc1O
Canonical SMILES:
CCC(=O)c1cc(ccc1O)[N+](=O)[O-]
InChI:
InChI=1S/C9H9NO4/c1-2-8(11)7-5-6(10(13)14)3-4-9(7)12/h3-5,12H,2H2,1H3
InChIKey:
XNYKMZXGGPYALK-UHFFFAOYSA-N

Cite this record

CBID:294590 http://www.chembase.cn/molecule-294590.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-hydroxy-5-nitrophenyl)propan-1-one
IUPAC Traditional name
1-(2-hydroxy-5-nitrophenyl)propan-1-one
Synonyms
1-(2-Hydroxy-5-nitrophenyl)propan-1-one
CAS Number
55805-95-3
PubChem SID
180680121
PubChem CID
13157006

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD264433 Please log in.
Data Source Data ID
PubChem 13157006 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.7719674  H Acceptors
H Donor LogD (pH = 5.5) 2.5155535 
LogD (pH = 7.4) 2.3657968  Log P 2.517848 
Molar Refractivity 49.3891 cm3 Polarizability 18.44996 Å3
Polar Surface Area 80.44 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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