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261363-78-4 molecular structure
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4-chloro-2-[(2,4-dichlorophenyl)methyl]-6-methyl-1H,2H,3H-pyrrolo[3,4-c]pyridine-1,3-dione

ChemBase ID: 86412
Molecular Formular: C15H9Cl3N2O2
Molecular Mass: 355.60316
Monoisotopic Mass: 353.97296058
SMILES and InChIs

SMILES:
N1(C(=O)c2c(cc(nc2Cl)C)C1=O)Cc1ccc(cc1Cl)Cl
Canonical SMILES:
Clc1ccc(c(c1)Cl)CN1C(=O)c2c(C1=O)c(Cl)nc(c2)C
InChI:
InChI=1S/C15H9Cl3N2O2/c1-7-4-10-12(13(18)19-7)15(22)20(14(10)21)6-8-2-3-9(16)5-11(8)17/h2-5H,6H2,1H3
InChIKey:
NGUJSTDPKDUMMF-UHFFFAOYSA-N

Cite this record

CBID:86412 http://www.chembase.cn/molecule-86412.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-2-[(2,4-dichlorophenyl)methyl]-6-methyl-1H,2H,3H-pyrrolo[3,4-c]pyridine-1,3-dione
IUPAC Traditional name
4-chloro-2-[(2,4-dichlorophenyl)methyl]-6-methylpyrrolo[3,4-c]pyridine-1,3-dione
Synonyms
4-chloro-2-(2,4-dichlorobenzyl)-6-methyl-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-1,3-dione
CAS Number
261363-78-4
MDL Number
MFCD00177182
PubChem SID
162073528
PubChem CID
2798814

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2798814 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.587581  LogD (pH = 7.4) 3.5875812 
Log P 3.5875812  Molar Refractivity 86.7344 cm3
Polarizability 32.281696 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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