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1076198-93-0 molecular structure
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6-benzyl-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-b]pyridine-5,7-dione

ChemBase ID: 161524
Molecular Formular: C14H14N2O2
Molecular Mass: 242.27316
Monoisotopic Mass: 242.1055277
SMILES and InChIs

SMILES:
N1CCCC2=C1C(=O)N(C2=O)Cc1ccccc1
Canonical SMILES:
O=C1C2=C(C(=O)N1Cc1ccccc1)CCCN2
InChI:
InChI=1S/C14H14N2O2/c17-13-11-7-4-8-15-12(11)14(18)16(13)9-10-5-2-1-3-6-10/h1-3,5-6,15H,4,7-9H2
InChIKey:
JJFNYKMZELJLBL-UHFFFAOYSA-N

Cite this record

CBID:161524 http://www.chembase.cn/molecule-161524.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-benzyl-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-b]pyridine-5,7-dione
IUPAC Traditional name
6-benzyl-1H,2H,3H,4H-pyrrolo[3,4-b]pyridine-5,7-dione
Synonyms
3,4-Dihydro-6-(phenylmethyl)-1H-pyrrolo[3,4-b]pyridine-5,7(2H,6H)-dione
6-Benzyl-5,7-dioxo-hexahydropyrrolo[3,4-b]pyridine
CAS Number
1076198-93-0
PubChem SID
162255659
PubChem CID
29973243

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B276295 external link Add to cart
PubChem 29973243 external link
Data Source Data ID Price
TRC
B276295 external link Add to cart Please log in.
Data Source Data ID
PubChem 29973243 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.9555583  LogD (pH = 7.4) 0.95557415 
Log P 0.95557433  Molar Refractivity 68.4867 cm3
Polarizability 25.778374 Å3 Polar Surface Area 49.41 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Yellow Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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