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40644-14-2 molecular structure
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5-iodo-2,3-dihydro-1H-1,3-benzodiazol-2-one

ChemBase ID: 812393
Molecular Formular: C7H5IN2O
Molecular Mass: 260.03187
Monoisotopic Mass: 259.94466079
SMILES and InChIs

SMILES:
c12[nH]c(=O)[nH]c1cc(cc2)I
Canonical SMILES:
Ic1ccc2c(c1)[nH]c(=O)[nH]2
InChI:
InChI=1S/C7H5IN2O/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H2,9,10,11)
InChIKey:
MCYVBTDFXAZDHA-UHFFFAOYSA-N

Cite this record

CBID:812393 http://www.chembase.cn/molecule-812393.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-iodo-2,3-dihydro-1H-1,3-benzodiazol-2-one
IUPAC Traditional name
5-iodo-1,3-dihydro-1,3-benzodiazol-2-one
Synonyms
5-IODO-1,3-DIHYDRO-BENZIMIDAZOL-2-ONE
CAS Number
40644-14-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O32446 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O32446 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.657139  H Acceptors
H Donor LogD (pH = 5.5) 2.0743537 
LogD (pH = 7.4) 2.0743515  Log P 2.074354 
Molar Refractivity 53.3573 cm3 Polarizability 19.075062 Å3
Polar Surface Area 41.13 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

INTERNET

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