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81864-14-4 molecular structure
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N-(6-nitro-2H-1,3-benzodioxol-5-yl)acetamide

ChemBase ID: 51523
Molecular Formular: C9H8N2O5
Molecular Mass: 224.17022
Monoisotopic Mass: 224.04332137
SMILES and InChIs

SMILES:
c1([N+](=O)[O-])c(cc2c(c1)OCO2)NC(=O)C
Canonical SMILES:
CC(=O)Nc1cc2OCOc2cc1[N+](=O)[O-]
InChI:
InChI=1S/C9H8N2O5/c1-5(12)10-6-2-8-9(16-4-15-8)3-7(6)11(13)14/h2-3H,4H2,1H3,(H,10,12)
InChIKey:
JVGRDSBPPKBVBI-UHFFFAOYSA-N

Cite this record

CBID:51523 http://www.chembase.cn/molecule-51523.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(6-nitro-2H-1,3-benzodioxol-5-yl)acetamide
IUPAC Traditional name
N-(6-nitro-2H-1,3-benzodioxol-5-yl)acetamide
Synonyms
N-(6-Nitro-1,3-benzodioxol-5-yl)acetamide
CAS Number
81864-14-4
MDL Number
MFCD00188397
PubChem SID
162056286
PubChem CID
540215

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 540215 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.689397  H Acceptors
H Donor LogD (pH = 5.5) 0.77417356 
LogD (pH = 7.4) 0.77415264  Log P 0.77417386 
Molar Refractivity 54.0126 cm3 Polarizability 19.731905 Å3
Polar Surface Area 93.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
209 - 211 °C expand Show data source
209-211°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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