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MFCD22375451 molecular structure
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1-tert-butyl 2-methyl 4-iodo-1H-pyrrole-1,2-dicarboxylate

ChemBase ID: 71350
Molecular Formular: C11H14INO4
Molecular Mass: 351.13763
Monoisotopic Mass: 350.99675593
SMILES and InChIs

SMILES:
n1(c(cc(c1)I)C(=O)OC)C(=O)OC(C)(C)C
Canonical SMILES:
COC(=O)c1cc(cn1C(=O)OC(C)(C)C)I
InChI:
InChI=1S/C11H14INO4/c1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4/h5-6H,1-4H3
InChIKey:
XDKZDUOPFMNJSD-UHFFFAOYSA-N

Cite this record

CBID:71350 http://www.chembase.cn/molecule-71350.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-tert-butyl 2-methyl 4-iodo-1H-pyrrole-1,2-dicarboxylate
IUPAC Traditional name
1-tert-butyl 2-methyl 4-iodopyrrole-1,2-dicarboxylate
Synonyms
1-tert-Butyl 2-methyl 4-iodo-1H-pyrrole-1,2-dicarboxylate
MDL Number
MFCD22375451
PubChem SID
162036940
PubChem CID
54463778

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 54463778 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8986125  LogD (pH = 7.4) 2.8986125 
Log P 2.8986125  Molar Refractivity 70.7816 cm3
Polarizability 27.780497 Å3 Polar Surface Area 57.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
Oil expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Purity
>97% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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