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412341-22-1 molecular structure
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2-amino-1-ethyl-1H-pyrrole-3-carbonitrile

ChemBase ID: 806457
Molecular Formular: C7H9N3
Molecular Mass: 135.16646
Monoisotopic Mass: 135.0796473
SMILES and InChIs

SMILES:
n1(c(c(cc1)C#N)N)CC
Canonical SMILES:
N#Cc1ccn(c1N)CC
InChI:
InChI=1S/C7H9N3/c1-2-10-4-3-6(5-8)7(10)9/h3-4H,2,9H2,1H3
InChIKey:
NEYSTZRNRFKHBA-UHFFFAOYSA-N

Cite this record

CBID:806457 http://www.chembase.cn/molecule-806457.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-1-ethyl-1H-pyrrole-3-carbonitrile
IUPAC Traditional name
2-amino-1-ethylpyrrole-3-carbonitrile
Synonyms
2-AMINO-1-ETHYL-1H-PYRROLE-3-CARBONITRILE
CAS Number
412341-22-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O24113 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O24113 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.7500572  LogD (pH = 7.4) 0.750075 
Log P 0.7500752  Molar Refractivity 40.1374 cm3
Polarizability 14.6103325 Å3 Polar Surface Area 54.74 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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