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162104766 molecular structure
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10-chloro-11-nitro-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione

ChemBase ID: 90251
Molecular Formular: C12H4ClNO5
Molecular Mass: 277.61686
Monoisotopic Mass: 276.97779991
SMILES and InChIs

SMILES:
O1C(=O)c2cc(c(c3cccc(c23)C1=O)Cl)[N+](=O)[O-]
Canonical SMILES:
O=C1OC(=O)c2c3c1cc([N+](=O)[O-])c(c3ccc2)Cl
InChI:
InChI=1S/C12H4ClNO5/c13-10-5-2-1-3-6-9(5)7(4-8(10)14(17)18)12(16)19-11(6)15/h1-4H
InChIKey:
IJVILRCYHDHVKF-UHFFFAOYSA-N

Cite this record

CBID:90251 http://www.chembase.cn/molecule-90251.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
10-chloro-11-nitro-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione
IUPAC Traditional name
10-chloro-11-nitro-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione
Synonyms
6-Chloro-5-nitro-1H,3H-benzo[de]isochromene-1,3-dione
4-Chloro-3-nitro-1,8-naphthalic anhydride
PubChem SID
162104766
PubChem CID
13190992

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 13190992 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9560893  LogD (pH = 7.4) 2.9560893 
Log P 2.9560893  Molar Refractivity 65.9447 cm3
Polarizability 25.459282 Å3 Polar Surface Area 89.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
224-226°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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