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105752-05-4 molecular structure
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4-iodo-N,N-dimethyl-3-nitroaniline

ChemBase ID: 76457
Molecular Formular: C8H9IN2O2
Molecular Mass: 292.07373
Monoisotopic Mass: 291.97087554
SMILES and InChIs

SMILES:
N(c1cc(c(cc1)I)[N+](=O)[O-])(C)C
Canonical SMILES:
CN(c1ccc(c(c1)[N+](=O)[O-])I)C
InChI:
InChI=1S/C8H9IN2O2/c1-10(2)6-3-4-7(9)8(5-6)11(12)13/h3-5H,1-2H3
InChIKey:
MYLVCQNCGKYFJH-UHFFFAOYSA-N

Cite this record

CBID:76457 http://www.chembase.cn/molecule-76457.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-iodo-N,N-dimethyl-3-nitroaniline
IUPAC Traditional name
4-iodo-N,N-dimethyl-3-nitroaniline
Synonyms
4-Iodo-3-nitro-N,N-dimethylaniline
CAS Number
105752-05-4
MDL Number
MFCD06796308
PubChem SID
162041361
PubChem CID
13684779

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR13075 external link Add to cart Please log in.
Data Source Data ID
PubChem 13684779 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9501033  LogD (pH = 7.4) 2.950217 
Log P 2.9502184  Molar Refractivity 61.1738 cm3
Polarizability 22.332285 Å3 Polar Surface Area 49.06 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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