Home > Compound List > Compound details
262162-90-3 molecular structure
click picture or here to close

4-(3-nitrobenzoyl)morpholine

ChemBase ID: 42246
Molecular Formular: C11H12N2O4
Molecular Mass: 236.22398
Monoisotopic Mass: 236.07970687
SMILES and InChIs

SMILES:
c1(cccc(c1)C(=O)N1CCOCC1)[N+](=O)[O-]
Canonical SMILES:
O=C(c1cccc(c1)[N+](=O)[O-])N1CCOCC1
InChI:
InChI=1S/C11H12N2O4/c14-11(12-4-6-17-7-5-12)9-2-1-3-10(8-9)13(15)16/h1-3,8H,4-7H2
InChIKey:
ODNSILCPLROTCN-UHFFFAOYSA-N

Cite this record

CBID:42246 http://www.chembase.cn/molecule-42246.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3-nitrobenzoyl)morpholine
IUPAC Traditional name
4-(3-nitrobenzoyl)morpholine
Synonyms
Morpholino(3-nitrophenyl)methanone
Morpholino(3-nitrophenyl)methanone
4-(3-Nitrobenzoyl)morpholine
CAS Number
262162-90-3
MDL Number
MFCD00451515
PubChem SID
162047009
PubChem CID
225453

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 225453 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.99272174  LogD (pH = 7.4) 0.992722 
Log P 0.992722  Molar Refractivity 61.329 cm3
Polarizability 22.44706 Å3 Polar Surface Area 75.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
86 - 88 °C expand Show data source
86-88°C expand Show data source
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
Purity
> 95% expand Show data source
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle