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386715-47-5 molecular structure
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11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carbaldehyde

ChemBase ID: 10146
Molecular Formular: C12H9NO2
Molecular Mass: 199.20536
Monoisotopic Mass: 199.06332853
SMILES and InChIs

SMILES:
c1cc2c3c(c1)cc(c(=O)n3CC2)C=O
Canonical SMILES:
O=Cc1cc2cccc3c2n(c1=O)CC3
InChI:
InChI=1S/C12H9NO2/c14-7-10-6-9-3-1-2-8-4-5-13(11(8)9)12(10)15/h1-3,6-7H,4-5H2
InChIKey:
BHQKLXHVZPNJJF-UHFFFAOYSA-N

Cite this record

CBID:10146 http://www.chembase.cn/molecule-10146.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carbaldehyde
11-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,9-tetraene-10-carbaldehyde
IUPAC Traditional name
11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carbaldehyde
11-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,9-tetraene-10-carbaldehyde
Synonyms
4-oxo-2,4-dihydro-1H-pyrrolo[3,2,1-ij]quinoline-5-carbaldehyde
1,2-Dihydro-4-oxo-pyrrolo[3,2,1-ij]-quinoline-5-carboxaldehyde
1,2-Dihydro-4-oxopyrrolo[3,2,1-ij]quinoline-5-carboxaldehyde
CAS Number
386715-47-5
MDL Number
MFCD01567793
PubChem SID
160973453
PubChem CID
2736146

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.92972374  LogD (pH = 7.4) 0.92972374 
Log P 0.92972374  Molar Refractivity 56.8536 cm3
Polarizability 21.014692 Å3 Polar Surface Area 37.38 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
108-110°C expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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