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876918-66-0 molecular structure
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5-bromo-2-(pyrrolidin-1-yl)benzonitrile

ChemBase ID: 292148
Molecular Formular: C11H11BrN2
Molecular Mass: 251.12244
Monoisotopic Mass: 250.01056036
SMILES and InChIs

SMILES:
N#Cc1cc(Br)ccc1N1CCCC1
Canonical SMILES:
N#Cc1cc(Br)ccc1N1CCCC1
InChI:
InChI=1S/C11H11BrN2/c12-10-3-4-11(9(7-10)8-13)14-5-1-2-6-14/h3-4,7H,1-2,5-6H2
InChIKey:
UJHOFSPIVIOCGB-UHFFFAOYSA-N

Cite this record

CBID:292148 http://www.chembase.cn/molecule-292148.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-(pyrrolidin-1-yl)benzonitrile
IUPAC Traditional name
5-bromo-2-(pyrrolidin-1-yl)benzonitrile
Synonyms
5-Bromo-2-(pyrrolidin-1-yl)benzonitrile
CAS Number
876918-66-0
MDL Number
MFCD11039042
PubChem SID
180677679
PubChem CID
69050596

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD239811 Please log in.
Data Source Data ID
PubChem 69050596 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1118865  LogD (pH = 7.4) 3.1119354 
Log P 3.1119359  Molar Refractivity 61.372 cm3
Polarizability 22.694242 Å3 Polar Surface Area 27.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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