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63218-14-4 molecular structure
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2-(4-nitrophenoxy)acetamide

ChemBase ID: 252967
Molecular Formular: C8H8N2O4
Molecular Mass: 196.16012
Monoisotopic Mass: 196.04840675
SMILES and InChIs

SMILES:
[N+](=O)(c1ccc(OCC(=O)N)cc1)[O-]
Canonical SMILES:
NC(=O)COc1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C8H8N2O4/c9-8(11)5-14-7-3-1-6(2-4-7)10(12)13/h1-4H,5H2,(H2,9,11)
InChIKey:
IYJAUHBAFQALLE-UHFFFAOYSA-N

Cite this record

CBID:252967 http://www.chembase.cn/molecule-252967.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-nitrophenoxy)acetamide
IUPAC Traditional name
2-(4-nitrophenoxy)acetamide
Synonyms
2-(4-nitrophenoxy)acetamide
CAS Number
63218-14-4
MDL Number
MFCD00466100
PubChem SID
164308877
PubChem CID
670470

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 670470 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.50949  H Acceptors
H Donor LogD (pH = 5.5) 0.42659944 
LogD (pH = 7.4) 0.42659947  Log P 0.42659944 
Molar Refractivity 46.7485 cm3 Polarizability 17.8794 Å3
Polar Surface Area 95.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.599 expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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