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123257-07-8 molecular structure
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methyl 1-(cyanomethyl)-1H-pyrrole-2-carboxylate

ChemBase ID: 308089
Molecular Formular: C8H8N2O2
Molecular Mass: 164.16132
Monoisotopic Mass: 164.05857751
SMILES and InChIs

SMILES:
c1(n(ccc1)CC#N)C(=O)OC
Canonical SMILES:
N#CCn1cccc1C(=O)OC
InChI:
InChI=1S/C8H8N2O2/c1-12-8(11)7-3-2-5-10(7)6-4-9/h2-3,5H,6H2,1H3
InChIKey:
VNRDJXPPAFDJNN-UHFFFAOYSA-N

Cite this record

CBID:308089 http://www.chembase.cn/molecule-308089.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 1-(cyanomethyl)-1H-pyrrole-2-carboxylate
IUPAC Traditional name
methyl 1-(cyanomethyl)pyrrole-2-carboxylate
Synonyms
methyl 1-(cyanomethyl)-1H-pyrrole-2-carboxylate
CAS Number
123257-07-8
MDL Number
MFCD05669618

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 4027375 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.73621607  LogD (pH = 7.4) 0.73619974 
Log P 0.73621625  Molar Refractivity 42.6802 cm3
Polarizability 16.02774 Å3 Polar Surface Area 55.02 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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