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34884-10-1 molecular structure
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1-methyl-1H-pyrrole-2-carbonitrile

ChemBase ID: 60412
Molecular Formular: C6H6N2
Molecular Mass: 106.12524
Monoisotopic Mass: 106.0530982
SMILES and InChIs

SMILES:
n1(c(C#N)ccc1)C
Canonical SMILES:
N#Cc1cccn1C
InChI:
InChI=1S/C6H6N2/c1-8-4-2-3-6(8)5-7/h2-4H,1H3
InChIKey:
JRQSGIQEBOZPHK-UHFFFAOYSA-N

Cite this record

CBID:60412 http://www.chembase.cn/molecule-60412.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-1H-pyrrole-2-carbonitrile
IUPAC Traditional name
1-methylpyrrole-2-carbonitrile
Synonyms
1-METHYLPYRROLE-2-CARBONITRILE
1-Methyl-1H-pyrrole-2-carbonitrile
CAS Number
34884-10-1
MDL Number
MFCD02693721
PubChem SID
162026153
PubChem CID
2064111

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0529033  LogD (pH = 7.4) 1.0529033 
Log P 1.0529033  Molar Refractivity 31.3126 cm3
Polarizability 11.628198 Å3 Polar Surface Area 28.72 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
199 - 202°C expand Show data source
Hydrophobicity(logP)
0.777 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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