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125207-39-8 molecular structure
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2-(4-bromobutyl)-5-nitro-2,3-dihydro-1H-isoindole-1,3-dione

ChemBase ID: 73757
Molecular Formular: C12H11BrN2O4
Molecular Mass: 327.13074
Monoisotopic Mass: 325.99021884
SMILES and InChIs

SMILES:
N1(CCCCBr)C(=O)c2c(ccc(c2)[N+](=O)[O-])C1=O
Canonical SMILES:
BrCCCCN1C(=O)c2c(C1=O)cc(cc2)[N+](=O)[O-]
InChI:
InChI=1S/C12H11BrN2O4/c13-5-1-2-6-14-11(16)9-4-3-8(15(18)19)7-10(9)12(14)17/h3-4,7H,1-2,5-6H2
InChIKey:
MQBKILMXULFSRI-UHFFFAOYSA-N

Cite this record

CBID:73757 http://www.chembase.cn/molecule-73757.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-bromobutyl)-5-nitro-2,3-dihydro-1H-isoindole-1,3-dione
IUPAC Traditional name
2-(4-bromobutyl)-5-nitroisoindole-1,3-dione
Synonyms
2-(4-Bromobut-1-yl)-5-nitro-1H-isoindole-1,3(2H)-dione
2-(4-Bromobut-1-yl)-5-nitroisoindolin-1,3-dione
N-(4-Bromobut-1-yl)-4-nitrophthalimide
CAS Number
125207-39-8
MDL Number
MFCD01313849
PubChem SID
162038676
PubChem CID
2735540

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 2735540 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.284391  LogD (pH = 7.4) 2.284391 
Log P 2.284391  Molar Refractivity 73.373 cm3
Polarizability 26.363407 Å3 Polar Surface Area 83.2 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
102-104°C expand Show data source
Storage Warning
Toxic expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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