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51072-83-4 molecular structure
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2-methyl-1H-indole-3-carbonitrile

ChemBase ID: 813488
Molecular Formular: C10H8N2
Molecular Mass: 156.18392
Monoisotopic Mass: 156.06874827
SMILES and InChIs

SMILES:
c1(c(c2ccccc2[nH]1)C#N)C
Canonical SMILES:
N#Cc1c(C)[nH]c2c1cccc2
InChI:
InChI=1S/C10H8N2/c1-7-9(6-11)8-4-2-3-5-10(8)12-7/h2-5,12H,1H3
InChIKey:
ZFFATLKERBHVHQ-UHFFFAOYSA-N

Cite this record

CBID:813488 http://www.chembase.cn/molecule-813488.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-1H-indole-3-carbonitrile
IUPAC Traditional name
2-methyl-1H-indole-3-carbonitrile
Synonyms
2-METHYL-1H-INDOLE-3-CARBONITRILE
CAS Number
51072-83-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O35102 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O35102 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.222107  H Acceptors
H Donor LogD (pH = 5.5) 2.1276653 
LogD (pH = 7.4) 2.1276653  Log P 2.1276653 
Molar Refractivity 48.0158 cm3 Polarizability 19.196115 Å3
Polar Surface Area 39.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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