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3007-23-6 molecular structure
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1-(3-methoxyphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

ChemBase ID: 61265
Molecular Formular: C11H9NO3
Molecular Mass: 203.19406
Monoisotopic Mass: 203.05824315
SMILES and InChIs

SMILES:
N1(c2cc(OC)ccc2)C(=O)C=CC1=O
Canonical SMILES:
COc1cccc(c1)N1C(=O)C=CC1=O
InChI:
InChI=1S/C11H9NO3/c1-15-9-4-2-3-8(7-9)12-10(13)5-6-11(12)14/h2-7H,1H3
InChIKey:
UNCUTNPWBZKJHD-UHFFFAOYSA-N

Cite this record

CBID:61265 http://www.chembase.cn/molecule-61265.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-methoxyphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
IUPAC Traditional name
1-(3-methoxyphenyl)pyrrole-2,5-dione
Synonyms
1-(3-Methoxyphenyl)-1H-pyrrole-2,5-dione
1-(3-methoxyphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
CAS Number
3007-23-6
MDL Number
MFCD00090444
PubChem SID
162027006
PubChem CID
308434

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0880595  LogD (pH = 7.4) 1.0880603 
Log P 1.0880604  Molar Refractivity 54.4889 cm3
Polarizability 20.524565 Å3 Polar Surface Area 46.61 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.238 expand Show data source
Storage Warning
IRRITANT expand Show data source
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
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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