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62780-89-6 molecular structure
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1-(3-chloropropyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

ChemBase ID: 89876
Molecular Formular: C10H11ClN2O
Molecular Mass: 210.66014
Monoisotopic Mass: 210.05599066
SMILES and InChIs

SMILES:
n1(c2ccccc2[nH]c1=O)CCCCl
Canonical SMILES:
ClCCCn1c(=O)[nH]c2c1cccc2
InChI:
InChI=1S/C10H11ClN2O/c11-6-3-7-13-9-5-2-1-4-8(9)12-10(13)14/h1-2,4-5H,3,6-7H2,(H,12,14)
InChIKey:
GUMPYDGUYXOYML-UHFFFAOYSA-N

Cite this record

CBID:89876 http://www.chembase.cn/molecule-89876.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-chloropropyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
IUPAC Traditional name
1-(3-chloropropyl)-3H-1,3-benzodiazol-2-one
Synonyms
1-(3-Chloropropyl)-1,3-dihydro-2H-benzimidazol-2-one
1-(3-chloropropyl)-1H-benzo[d]imidazol-2(3H)-one
CAS Number
62780-89-6
MDL Number
MFCD00044896
PubChem SID
162076731
PubChem CID
1810419

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.915192  H Acceptors
H Donor LogD (pH = 5.5) 1.9148583 
LogD (pH = 7.4) 1.914857  Log P 1.9148583 
Molar Refractivity 57.3194 cm3 Polarizability 21.125153 Å3
Polar Surface Area 32.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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