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128843-59-4 molecular structure
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1-methyl-4-(4-nitrobenzoyl)-1H-pyrrole-2-carbaldehyde

ChemBase ID: 39660
Molecular Formular: C13H10N2O4
Molecular Mass: 258.2295
Monoisotopic Mass: 258.06405681
SMILES and InChIs

SMILES:
c1(cn(c(c1)C=O)C)C(=O)c1ccc(cc1)[N+](=O)[O-]
Canonical SMILES:
O=Cc1cc(cn1C)C(=O)c1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C13H10N2O4/c1-14-7-10(6-12(14)8-16)13(17)9-2-4-11(5-3-9)15(18)19/h2-8H,1H3
InChIKey:
NXKMAVMESJKNLK-UHFFFAOYSA-N

Cite this record

CBID:39660 http://www.chembase.cn/molecule-39660.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-4-(4-nitrobenzoyl)-1H-pyrrole-2-carbaldehyde
IUPAC Traditional name
1-methyl-4-(4-nitrobenzoyl)pyrrole-2-carbaldehyde
Synonyms
1-Methyl-4-(4-nitrobenzoyl)-1H-pyrrole-2-carbaldehyde
CAS Number
128843-59-4
MDL Number
MFCD00172169
PubChem SID
161002967
PubChem CID
2765135

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2765135 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3086467  LogD (pH = 7.4) 2.3086467 
Log P 2.3086467  Molar Refractivity 70.0752 cm3
Polarizability 25.256992 Å3 Polar Surface Area 84.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
210 - 212 °C expand Show data source
210-212°C expand Show data source
Storage Warning
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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