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170959-10-1 molecular structure
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N-(2-iodophenyl)-2,2-dimethylpropanamide

ChemBase ID: 71326
Molecular Formular: C11H14INO
Molecular Mass: 303.13943
Monoisotopic Mass: 303.01201207
SMILES and InChIs

SMILES:
C(=O)(Nc1c(I)cccc1)C(C)(C)C
Canonical SMILES:
O=C(C(C)(C)C)Nc1ccccc1I
InChI:
InChI=1S/C11H14INO/c1-11(2,3)10(14)13-9-7-5-4-6-8(9)12/h4-7H,1-3H3,(H,13,14)
InChIKey:
QEXYDNSSQLOPGD-UHFFFAOYSA-N

Cite this record

CBID:71326 http://www.chembase.cn/molecule-71326.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-iodophenyl)-2,2-dimethylpropanamide
IUPAC Traditional name
N-(2-iodophenyl)-2,2-dimethylpropanamide
Synonyms
2-Iodo-pivaloylaniline
CAS Number
170959-10-1
MDL Number
MFCD00859480
PubChem SID
162036916
PubChem CID
2105487

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2105487 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.799997  H Acceptors
H Donor LogD (pH = 5.5) 3.9394372 
LogD (pH = 7.4) 3.9394355  Log P 3.9394372 
Molar Refractivity 67.9859 cm3 Polarizability 25.829176 Å3
Polar Surface Area 29.1 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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