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MFCD09258764 molecular structure
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3-bromo-5-nitro-N-propylbenzamide

ChemBase ID: 92027
Molecular Formular: C10H11BrN2O3
Molecular Mass: 287.10994
Monoisotopic Mass: 285.99530422
SMILES and InChIs

SMILES:
O=C(c1cc(cc(c1)[N+](=O)[O-])Br)NCCC
Canonical SMILES:
CCCNC(=O)c1cc(Br)cc(c1)[N+](=O)[O-]
InChI:
InChI=1S/C10H11BrN2O3/c1-2-3-12-10(14)7-4-8(11)6-9(5-7)13(15)16/h4-6H,2-3H2,1H3,(H,12,14)
InChIKey:
FHEIOBOAFHYCRB-UHFFFAOYSA-N

Cite this record

CBID:92027 http://www.chembase.cn/molecule-92027.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-5-nitro-N-propylbenzamide
IUPAC Traditional name
3-bromo-5-nitro-N-propylbenzamide
Synonyms
N-Propyl 3-bromo-5-nitrobenzamide
3-Bromo-5-nitro-N-propylbenzamide 98%
MDL Number
MFCD09258764
PubChem SID
162078725
PubChem CID
26967606

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR8251 external link Add to cart Please log in.
Data Source Data ID
PubChem 26967606 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.565859  H Acceptors
H Donor LogD (pH = 5.5) 2.6356292 
LogD (pH = 7.4) 2.6356292  Log P 2.6356294 
Molar Refractivity 64.2532 cm3 Polarizability 23.545753 Å3
Polar Surface Area 74.92 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

INTERNET

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