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825633-94-1 molecular structure
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5-iodo-2,3-dihydropyridazin-3-one

ChemBase ID: 287974
Molecular Formular: C4H3IN2O
Molecular Mass: 221.98389
Monoisotopic Mass: 221.92901073
SMILES and InChIs

SMILES:
O=c1cc(I)cn[nH]1
Canonical SMILES:
Ic1cc(=O)[nH]nc1
InChI:
InChI=1S/C4H3IN2O/c5-3-1-4(8)7-6-2-3/h1-2H,(H,7,8)
InChIKey:
UZWMMCWOUBWROK-UHFFFAOYSA-N

Cite this record

CBID:287974 http://www.chembase.cn/molecule-287974.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-iodo-2,3-dihydropyridazin-3-one
IUPAC Traditional name
5-iodo-2H-pyridazin-3-one
Synonyms
5-Iodo-2,3-dihydropyridazin-3-one
CAS Number
825633-94-1
PubChem SID
180673505
PubChem CID
16638330

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16638330 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.401679  H Acceptors
H Donor LogD (pH = 5.5) 0.43266448 
LogD (pH = 7.4) 0.42890102  Log P 0.43271273 
Molar Refractivity 39.3099 cm3 Polarizability 14.44595 Å3
Polar Surface Area 41.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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