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945762-00-5 molecular structure
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3-bromo-1H-indazole-7-carbonitrile

ChemBase ID: 294542
Molecular Formular: C8H4BrN3
Molecular Mass: 222.04146
Monoisotopic Mass: 220.95885914
SMILES and InChIs

SMILES:
N#Cc1cccc2c1[nH]nc2Br
Canonical SMILES:
N#Cc1cccc2c1[nH]nc2Br
InChI:
InChI=1S/C8H4BrN3/c9-8-6-3-1-2-5(4-10)7(6)11-12-8/h1-3H,(H,11,12)
InChIKey:
MRGZUAUMTMLMTE-UHFFFAOYSA-N

Cite this record

CBID:294542 http://www.chembase.cn/molecule-294542.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-1H-indazole-7-carbonitrile
IUPAC Traditional name
3-bromo-1H-indazole-7-carbonitrile
Synonyms
3-Bromo-1H-indazole-7-carbonitrile
CAS Number
945762-00-5
MDL Number
MFCD11848409
PubChem SID
180680073
PubChem CID
44585510

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD158454 Please log in.
Data Source Data ID
PubChem 44585510 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.630883  H Acceptors
H Donor LogD (pH = 5.5) 2.1266778 
LogD (pH = 7.4) 2.1266537  Log P 2.1266785 
Molar Refractivity 50.2597 cm3 Polarizability 19.297268 Å3
Polar Surface Area 52.47 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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