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37116-83-9 molecular structure
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13-chloro-5-nitro-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

ChemBase ID: 164465
Molecular Formular: C13H7ClN2O4
Molecular Mass: 290.65868
Monoisotopic Mass: 290.00943439
SMILES and InChIs

SMILES:
C1(=O)Nc2c(Oc3c1cc(cc3)Cl)cc(cc2)[N+](=O)[O-]
Canonical SMILES:
Clc1ccc2c(c1)C(=O)Nc1c(O2)cc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C13H7ClN2O4/c14-7-1-4-11-9(5-7)13(17)15-10-3-2-8(16(18)19)6-12(10)20-11/h1-6H,(H,15,17)
InChIKey:
IMRJGFITISLSNA-UHFFFAOYSA-N

Cite this record

CBID:164465 http://www.chembase.cn/molecule-164465.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
13-chloro-5-nitro-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
IUPAC Traditional name
13-chloro-5-nitro-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Synonyms
2-Chloro-7-nitro-dibenz[b,f][1,4]oxazepin-11(10H)-one
2-Chloro-7-nitrodibenz[b,f][1,4]oxazepin-11(10H)-one
CAS Number
37116-83-9
PubChem SID
162258600
PubChem CID
71314776

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC C369585 external link Add to cart
PubChem 71314776 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 71314776 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.45741  H Acceptors
H Donor LogD (pH = 5.5) 3.135746 
LogD (pH = 7.4) 3.1016166  Log P 3.136201 
Molar Refractivity 73.9038 cm3 Polarizability 26.780134 Å3
Polar Surface Area 84.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dimethyl Sulfoxide expand Show data source
Methanol expand Show data source
Storage Condition
Refrigerator, under inert atmosphere 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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