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70319-61-8 molecular structure
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1,2,5-trimethyl-1H-pyrrole-3-carbonitrile

ChemBase ID: 309550
Molecular Formular: C8H10N2
Molecular Mass: 134.1784
Monoisotopic Mass: 134.08439833
SMILES and InChIs

SMILES:
n1(c(c(cc1C)C#N)C)C
Canonical SMILES:
N#Cc1cc(n(c1C)C)C
InChI:
InChI=1S/C8H10N2/c1-6-4-8(5-9)7(2)10(6)3/h4H,1-3H3
InChIKey:
AKQHYJBBIMGELE-UHFFFAOYSA-N

Cite this record

CBID:309550 http://www.chembase.cn/molecule-309550.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,5-trimethyl-1H-pyrrole-3-carbonitrile
IUPAC Traditional name
1,2,5-trimethylpyrrole-3-carbonitrile
Synonyms
1,2,5-trimethyl-1H-pyrrole-3-carbonitrile
CAS Number
70319-61-8
MDL Number
MFCD11110196

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5320249  LogD (pH = 7.4) 1.5320249 
Log P 1.5320249  Molar Refractivity 41.7345 cm3
Polarizability 15.155613 Å3 Polar Surface Area 28.72 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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