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21353-89-9 molecular structure
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N-methyl-N-(3-nitrophenyl)acetamide

ChemBase ID: 40180
Molecular Formular: C9H10N2O3
Molecular Mass: 194.1873
Monoisotopic Mass: 194.06914219
SMILES and InChIs

SMILES:
c1c(cc(cc1)N(C)C(=O)C)[N+](=O)[O-]
Canonical SMILES:
CC(=O)N(c1cccc(c1)[N+](=O)[O-])C
InChI:
InChI=1S/C9H10N2O3/c1-7(12)10(2)8-4-3-5-9(6-8)11(13)14/h3-6H,1-2H3
InChIKey:
URTKKUOKOMUICY-UHFFFAOYSA-N

Cite this record

CBID:40180 http://www.chembase.cn/molecule-40180.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-methyl-N-(3-nitrophenyl)acetamide
IUPAC Traditional name
N-methyl-N-(3-nitrophenyl)acetamide
Synonyms
N-Methyl-N-(3-nitrophenyl)acetamide
CAS Number
21353-89-9
MDL Number
MFCD02169677
PubChem SID
162044943
PubChem CID
676602

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 676602 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0150064  LogD (pH = 7.4) 1.0150064 
Log P 1.0150064  Molar Refractivity 51.3616 cm3
Polarizability 18.957182 Å3 Polar Surface Area 66.13 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
99 - 101 °C expand Show data source
99-101°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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