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124276-77-3 molecular structure
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1-(3-iodophenyl)cyclopropane-1-carbonitrile

ChemBase ID: 799050
Molecular Formular: C10H8IN
Molecular Mass: 269.08169
Monoisotopic Mass: 268.97014726
SMILES and InChIs

SMILES:
C1(CC1)(C#N)c1cc(ccc1)I
Canonical SMILES:
N#CC1(CC1)c1cccc(c1)I
InChI:
InChI=1S/C10H8IN/c11-9-3-1-2-8(6-9)10(7-12)4-5-10/h1-3,6H,4-5H2
InChIKey:
TZZZZAVKHGHVBB-UHFFFAOYSA-N

Cite this record

CBID:799050 http://www.chembase.cn/molecule-799050.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-iodophenyl)cyclopropane-1-carbonitrile
IUPAC Traditional name
1-(3-iodophenyl)cyclopropane-1-carbonitrile
Synonyms
1-(3-iodophenyl)cyclopropanecarbonitrile
CAS Number
124276-77-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O13237 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O13237 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2331622  LogD (pH = 7.4) 3.2331622 
Log P 3.2331622  Molar Refractivity 56.9807 cm3
Polarizability 21.905993 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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