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162103708 molecular structure
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2-(3-chloro-4-methylphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

ChemBase ID: 71496
Molecular Formular: C16H10ClNO4
Molecular Mass: 315.7079
Monoisotopic Mass: 315.02983549
SMILES and InChIs

SMILES:
Cc1c(cc(cc1)N1C(=O)c2c(C1=O)ccc(c2)C(=O)O)Cl
Canonical SMILES:
OC(=O)c1ccc2c(c1)C(=O)N(C2=O)c1ccc(c(c1)Cl)C
InChI:
InChI=1S/C16H10ClNO4/c1-8-2-4-10(7-13(8)17)18-14(19)11-5-3-9(16(21)22)6-12(11)15(18)20/h2-7H,1H3,(H,21,22)
InChIKey:
CNBJIPBBZOKNFY-UHFFFAOYSA-N

Cite this record

CBID:71496 http://www.chembase.cn/molecule-71496.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-chloro-4-methylphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
IUPAC Traditional name
2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
Synonyms
2-(3-Chloro-4-methylphenyl)-1,3-dioxoisoindoline-5-carboxylic acid
PubChem SID
162103708
PubChem CID
804296

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 804296 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.490521  H Acceptors
H Donor LogD (pH = 5.5) 1.3493186 
LogD (pH = 7.4) -0.028088735  Log P 3.3501065 
Molar Refractivity 81.0913 cm3 Polarizability 30.127037 Å3
Polar Surface Area 74.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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