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MFCD00168426 molecular structure
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6-nitrospiro[1,3-benzodiazole-2,1'-cyclopentane]-1,3-diium-1,3-bis(olate)

ChemBase ID: 74226
Molecular Formular: C11H11N3O4
Molecular Mass: 249.22274
Monoisotopic Mass: 249.07495585
SMILES and InChIs

SMILES:
[N+]1(=c2cc(ccc2=[N+](C21CCCC2)[O-])[N+](=O)[O-])[O-]
Canonical SMILES:
[O-][N+](=O)c1ccc2=[N+](C3([N+](=c2c1)[O-])CCCC3)[O-]
InChI:
InChI=1S/C11H11N3O4/c15-12-9-4-3-8(14(17)18)7-10(9)13(16)11(12)5-1-2-6-11/h3-4,7H,1-2,5-6H2
InChIKey:
LCFCUDVZEQEHDG-UHFFFAOYSA-N

Cite this record

CBID:74226 http://www.chembase.cn/molecule-74226.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-nitrospiro[1,3-benzodiazole-2,1'-cyclopentane]-1,3-diium-1,3-bis(olate)
IUPAC Traditional name
6-nitrospiro[1,3-benzodiazole-2,1'-cyclopentane]-1,3-diium-1,3-bis(olate)
Synonyms
5-Nitro-2-spirocyclopentane-2H-benzimidazole-1,3-dioxide
MDL Number
MFCD00168426
PubChem SID
162039145
PubChem CID
2737094

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 2737094 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7308059  LogD (pH = 7.4) 1.7308059 
Log P 1.7308059  Molar Refractivity 68.0594 cm3
Polarizability 22.804499 Å3 Polar Surface Area 103.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
148-150°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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INTERNET

INTERNET

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