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MFCD09258763 molecular structure
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3-bromo-N,N-diethyl-5-nitrobenzamide

ChemBase ID: 92050
Molecular Formular: C11H13BrN2O3
Molecular Mass: 301.13652
Monoisotopic Mass: 300.01095429
SMILES and InChIs

SMILES:
Brc1cc(cc(c1)C(=O)N(CC)CC)[N+](=O)[O-]
Canonical SMILES:
CCN(C(=O)c1cc(Br)cc(c1)[N+](=O)[O-])CC
InChI:
InChI=1S/C11H13BrN2O3/c1-3-13(4-2)11(15)8-5-9(12)7-10(6-8)14(16)17/h5-7H,3-4H2,1-2H3
InChIKey:
BCJGPZGRXWUAAQ-UHFFFAOYSA-N

Cite this record

CBID:92050 http://www.chembase.cn/molecule-92050.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-N,N-diethyl-5-nitrobenzamide
IUPAC Traditional name
3-bromo-N,N-diethyl-5-nitrobenzamide
Synonyms
N,N-Diethyl 3-bromo-5-nitrobenzamide
3-Bromo-N,N-diethyl-5-nitrobenzamide 98%
MDL Number
MFCD09258763
PubChem SID
162078748
PubChem CID
26967609

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 26967609 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6935906  LogD (pH = 7.4) 2.6935909 
Log P 2.6935909  Molar Refractivity 69.3745 cm3
Polarizability 25.34866 Å3 Polar Surface Area 66.13 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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