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261363-75-1 molecular structure
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2-benzyl-4-chloro-6-methyl-1H,2H,3H-pyrrolo[3,4-c]pyridine-1,3-dione

ChemBase ID: 86410
Molecular Formular: C15H11ClN2O2
Molecular Mass: 286.71304
Monoisotopic Mass: 286.05090528
SMILES and InChIs

SMILES:
N1(C(=O)c2c(cc(nc2Cl)C)C1=O)Cc1ccccc1
Canonical SMILES:
Cc1nc(Cl)c2c(c1)C(=O)N(C2=O)Cc1ccccc1
InChI:
InChI=1S/C15H11ClN2O2/c1-9-7-11-12(13(16)17-9)15(20)18(14(11)19)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3
InChIKey:
MOTAXJABYUDWOK-UHFFFAOYSA-N

Cite this record

CBID:86410 http://www.chembase.cn/molecule-86410.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-benzyl-4-chloro-6-methyl-1H,2H,3H-pyrrolo[3,4-c]pyridine-1,3-dione
IUPAC Traditional name
2-benzyl-4-chloro-6-methylpyrrolo[3,4-c]pyridine-1,3-dione
Synonyms
2-benzyl-4-chloro-6-methyl-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-1,3-dione
CAS Number
261363-75-1
MDL Number
MFCD00113508
PubChem SID
162073526
PubChem CID
2798807

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2798807 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3794916  LogD (pH = 7.4) 2.3794918 
Log P 2.3794918  Molar Refractivity 77.1248 cm3
Polarizability 28.41565 Å3 Polar Surface Area 50.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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