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5450-40-8 molecular structure
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3-(2-hydroxyethyl)-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione

ChemBase ID: 44289
Molecular Formular: C14H11NO3
Molecular Mass: 241.24204
Monoisotopic Mass: 241.07389322
SMILES and InChIs

SMILES:
n1(c(=O)c2c3c(c1=O)cccc3ccc2)CCO
Canonical SMILES:
OCCn1c(=O)c2cccc3c2c(c1=O)ccc3
InChI:
InChI=1S/C14H11NO3/c16-8-7-15-13(17)10-5-1-3-9-4-2-6-11(12(9)10)14(15)18/h1-6,16H,7-8H2
InChIKey:
XKPZHSCHHBRGLY-UHFFFAOYSA-N

Cite this record

CBID:44289 http://www.chembase.cn/molecule-44289.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-hydroxyethyl)-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione
3-(2-hydroxyethyl)-3-azatricyclo[7.3.1.0?,??]trideca-1(13),5,7,9,11-pentaene-2,4-dione
IUPAC Traditional name
3-(2-hydroxyethyl)-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione
3-(2-hydroxyethyl)-3-azatricyclo[7.3.1.0?,??]trideca-1(13),5,7,9,11-pentaene-2,4-dione
Synonyms
2-(2-Hydroxyethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
2,3-Dihydro-1,3-dioxo-2-(2-hydroxyethyl)-1H-benzo[de]isoquinoline
CAS Number
5450-40-8
MDL Number
MFCD00033720
PubChem SID
162049052
PubChem CID
223681

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 223681 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.553451  H Acceptors
H Donor LogD (pH = 5.5) 1.2164738 
LogD (pH = 7.4) 1.2164738  Log P 1.2164738 
Molar Refractivity 66.954 cm3 Polarizability 25.934057 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
>97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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