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1100053-97-1 molecular structure
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2-iodo-4-nitro-1-(propan-2-yl)benzene

ChemBase ID: 292851
Molecular Formular: C9H10INO2
Molecular Mass: 291.08567
Monoisotopic Mass: 290.97562657
SMILES and InChIs

SMILES:
CC(C)c1c(I)cc(cc1)[N+](=O)[O-]
Canonical SMILES:
CC(c1ccc(cc1I)[N+](=O)[O-])C
InChI:
InChI=1S/C9H10INO2/c1-6(2)8-4-3-7(11(12)13)5-9(8)10/h3-6H,1-2H3
InChIKey:
JFOQZXKNSMZHNE-UHFFFAOYSA-N

Cite this record

CBID:292851 http://www.chembase.cn/molecule-292851.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-iodo-4-nitro-1-(propan-2-yl)benzene
IUPAC Traditional name
2-iodo-1-isopropyl-4-nitrobenzene
Synonyms
2-Iodo-1-isopropyl-4-nitrobenzene
CAS Number
1100053-97-1
PubChem SID
180678382
PubChem CID
25214298

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241722 Please log in.
Data Source Data ID
PubChem 25214298 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 5.5) 4.0871835  LogD (pH = 7.4) 4.0871835 
Log P 4.0871835  Molar Refractivity 59.9318 cm3
Polarizability 22.875393 Å3 Polar Surface Area 43.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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