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915920-69-3 molecular structure
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3-chloro-N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)propanamide

ChemBase ID: 252740
Molecular Formular: C10H10ClN3O2
Molecular Mass: 239.6583
Monoisotopic Mass: 239.04615426
SMILES and InChIs

SMILES:
c1(=O)[nH]c2c([nH]1)ccc(c2)NC(=O)CCCl
Canonical SMILES:
ClCCC(=O)Nc1ccc2c(c1)[nH]c(=O)[nH]2
InChI:
InChI=1S/C10H10ClN3O2/c11-4-3-9(15)12-6-1-2-7-8(5-6)14-10(16)13-7/h1-2,5H,3-4H2,(H,12,15)(H2,13,14,16)
InChIKey:
JGCKERWIFJNBBQ-UHFFFAOYSA-N

Cite this record

CBID:252740 http://www.chembase.cn/molecule-252740.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)propanamide
IUPAC Traditional name
3-chloro-N-(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)propanamide
Synonyms
3-chloro-N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)propanamide
CAS Number
915920-69-3
MDL Number
MFCD20503019
MFCD08691771
PubChem SID
164308650
PubChem CID
17186391

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17186391 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.661516  H Acceptors
H Donor LogD (pH = 5.5) 1.1574762 
LogD (pH = 7.4) 1.157474  Log P 1.1574763 
Molar Refractivity 64.3104 cm3 Polarizability 22.400694 Å3
Polar Surface Area 70.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
299 - 301°C expand Show data source
Hydrophobicity(logP)
0.739 expand Show data source
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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