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590395-50-9 molecular structure
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1-(2-methoxy-5-nitrophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

ChemBase ID: 311567
Molecular Formular: C14H14N2O4
Molecular Mass: 274.27196
Monoisotopic Mass: 274.09535694
SMILES and InChIs

SMILES:
n1(c2cc([N+](=O)[O-])ccc2OC)c(cc(c1C)C=O)C
Canonical SMILES:
COc1ccc(cc1n1c(C)cc(c1C)C=O)[N+](=O)[O-]
InChI:
InChI=1S/C14H14N2O4/c1-9-6-11(8-17)10(2)15(9)13-7-12(16(18)19)4-5-14(13)20-3/h4-8H,1-3H3
InChIKey:
FRCRPBBVLZJKGC-UHFFFAOYSA-N

Cite this record

CBID:311567 http://www.chembase.cn/molecule-311567.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-methoxy-5-nitrophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
IUPAC Traditional name
1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
Synonyms
1-(2-methoxy-5-nitrophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CAS Number
590395-50-9
MDL Number
MFCD02629484

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8287024  LogD (pH = 7.4) 2.8287024 
Log P 2.8287024  Molar Refractivity 85.4775 cm3
Polarizability 28.134094 Å3 Polar Surface Area 74.37 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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