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374633-29-1 molecular structure
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4-bromo-1H-indole-6-carbonitrile

ChemBase ID: 244469
Molecular Formular: C9H5BrN2
Molecular Mass: 221.0534
Monoisotopic Mass: 219.96361017
SMILES and InChIs

SMILES:
c12c([nH]cc2)cc(C#N)cc1Br
Canonical SMILES:
N#Cc1cc(Br)c2c(c1)[nH]cc2
InChI:
InChI=1S/C9H5BrN2/c10-8-3-6(5-11)4-9-7(8)1-2-12-9/h1-4,12H
InChIKey:
LIXMZLHXLYDHRO-UHFFFAOYSA-N

Cite this record

CBID:244469 http://www.chembase.cn/molecule-244469.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-1H-indole-6-carbonitrile
IUPAC Traditional name
4-bromo-1H-indole-6-carbonitrile
Synonyms
4-bromo-1H-indole-6-carbonitrile
4-BROMO-6-CYANOINDOLE
CAS Number
374633-29-1
MDL Number
MFCD03095209
PubChem SID
164300379
PubChem CID
24728883

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24728883 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.363818  H Acceptors
H Donor LogD (pH = 5.5) 2.6968567 
LogD (pH = 7.4) 2.6968567  Log P 2.6968567 
Molar Refractivity 50.4889 cm3 Polarizability 20.068739 Å3
Polar Surface Area 39.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
139 - 141°C expand Show data source
Hydrophobicity(logP)
2.877 expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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