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MFCD00761539 molecular structure
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4-(4-bromo-3-nitrobenzoyl)morpholine

ChemBase ID: 270739
Molecular Formular: C11H11BrN2O4
Molecular Mass: 315.12004
Monoisotopic Mass: 313.99021884
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(C(=O)N2CCOCC2)ccc1Br)[O-]
Canonical SMILES:
O=C(c1ccc(c(c1)[N+](=O)[O-])Br)N1CCOCC1
InChI:
InChI=1S/C11H11BrN2O4/c12-9-2-1-8(7-10(9)14(16)17)11(15)13-3-5-18-6-4-13/h1-2,7H,3-6H2
InChIKey:
LPFTVCCUASWHQD-UHFFFAOYSA-N

Cite this record

CBID:270739 http://www.chembase.cn/molecule-270739.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-bromo-3-nitrobenzoyl)morpholine
IUPAC Traditional name
4-(4-bromo-3-nitrobenzoyl)morpholine
Synonyms
4-[(4-bromo-3-nitrophenyl)carbonyl]morpholine
MDL Number
MFCD00761539
PubChem SID
164326649
PubChem CID
843895

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-69816 external link Add to cart Please log in.
Data Source Data ID
PubChem 843895 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7614744  LogD (pH = 7.4) 1.7614746 
Log P 1.7614746  Molar Refractivity 68.9518 cm3
Polarizability 25.443565 Å3 Polar Surface Area 75.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
114 - 116°C expand Show data source
Hydrophobicity(logP)
1.366 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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