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306320-92-3 molecular structure
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2-(2,5-dimethylphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

ChemBase ID: 231280
Molecular Formular: C17H13NO4
Molecular Mass: 295.28942
Monoisotopic Mass: 295.0844579
SMILES and InChIs

SMILES:
N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)c1c(ccc(c1)C)C
Canonical SMILES:
Cc1ccc(c(c1)N1C(=O)c2c(C1=O)ccc(c2)C(=O)O)C
InChI:
InChI=1S/C17H13NO4/c1-9-3-4-10(2)14(7-9)18-15(19)12-6-5-11(17(21)22)8-13(12)16(18)20/h3-8H,1-2H3,(H,21,22)
InChIKey:
SIWXMKDPCUAHIK-UHFFFAOYSA-N

Cite this record

CBID:231280 http://www.chembase.cn/molecule-231280.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,5-dimethylphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
IUPAC Traditional name
2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
Synonyms
2-(2,5-Dimethyl-phenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
2-(2,5-dimethylphenyl)-1,3-dioxoisoindoline-5-carboxylic acid
CAS Number
306320-92-3
MDL Number
MFCD00401822
PubChem SID
164287190
PubChem CID
734427

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 734427 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4904718  H Acceptors
H Donor LogD (pH = 5.5) 1.258646 
LogD (pH = 7.4) -0.11872712  Log P 3.2594833 
Molar Refractivity 81.3277 cm3 Polarizability 29.968132 Å3
Polar Surface Area 74.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.999 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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