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164256525 molecular structure
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5-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-2,3-dione

ChemBase ID: 200615
Molecular Formular: C15H15NO3
Molecular Mass: 257.2845
Monoisotopic Mass: 257.10519335
SMILES and InChIs

SMILES:
N12C(=O)C(=O)c3c1c(C(=CC2(C)C)C)ccc3OC
Canonical SMILES:
COc1ccc2c3c1C(=O)C(=O)N3C(C=C2C)(C)C
InChI:
InChI=1S/C15H15NO3/c1-8-7-15(2,3)16-12-9(8)5-6-10(19-4)11(12)13(17)14(16)18/h5-7H,1-4H3
InChIKey:
HOKPHCZNVHWSGT-UHFFFAOYSA-N

Cite this record

CBID:200615 http://www.chembase.cn/molecule-200615.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-2,3-dione
IUPAC Traditional name
5-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-2,3-dione
PubChem SID
164256525
PubChem CID
1758358

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1758358 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0156276  LogD (pH = 7.4) 2.0156276 
Log P 2.0156276  Molar Refractivity 72.2663 cm3
Polarizability 27.199825 Å3 Polar Surface Area 46.61 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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