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162104323 molecular structure
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2-bromo-N-(4-methyl-2-nitrophenyl)butanamide

ChemBase ID: 72382
Molecular Formular: C11H13BrN2O3
Molecular Mass: 301.13652
Monoisotopic Mass: 300.01095429
SMILES and InChIs

SMILES:
[N+](=O)(c1c(NC(=O)C(Br)CC)ccc(c1)C)[O-]
Canonical SMILES:
CCC(C(=O)Nc1ccc(cc1[N+](=O)[O-])C)Br
InChI:
InChI=1S/C11H13BrN2O3/c1-3-8(12)11(15)13-9-5-4-7(2)6-10(9)14(16)17/h4-6,8H,3H2,1-2H3,(H,13,15)
InChIKey:
VROIWCVOJBKUTA-UHFFFAOYSA-N

Cite this record

CBID:72382 http://www.chembase.cn/molecule-72382.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-N-(4-methyl-2-nitrophenyl)butanamide
IUPAC Traditional name
2-bromo-N-(4-methyl-2-nitrophenyl)butanamide
Synonyms
2-Bromo-N-(4-methyl-2-nitrophenyl)butanamide
PubChem SID
162104323
PubChem CID
62856331

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 62856331 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.37575  H Acceptors
H Donor LogD (pH = 5.5) 3.478487 
LogD (pH = 7.4) 3.4784439  Log P 3.4784875 
Molar Refractivity 70.0415 cm3 Polarizability 25.383408 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
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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