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423753-42-8 molecular structure
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2,5-dimethyl-1-(3-nitrophenyl)-1H-pyrrole-3-carbaldehyde

ChemBase ID: 254432
Molecular Formular: C13H12N2O3
Molecular Mass: 244.24598
Monoisotopic Mass: 244.08479225
SMILES and InChIs

SMILES:
n1(c(cc(c1C)C=O)C)c1cc([N+](=O)[O-])ccc1
Canonical SMILES:
O=Cc1cc(n(c1C)c1cccc(c1)[N+](=O)[O-])C
InChI:
InChI=1S/C13H12N2O3/c1-9-6-11(8-16)10(2)14(9)12-4-3-5-13(7-12)15(17)18/h3-8H,1-2H3
InChIKey:
VPEWMYSPADRRBT-UHFFFAOYSA-N

Cite this record

CBID:254432 http://www.chembase.cn/molecule-254432.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dimethyl-1-(3-nitrophenyl)-1H-pyrrole-3-carbaldehyde
IUPAC Traditional name
2,5-dimethyl-1-(3-nitrophenyl)pyrrole-3-carbaldehyde
Synonyms
2,5-dimethyl-1-(3-nitrophenyl)-1H-pyrrole-3-carbaldehyde
CAS Number
423753-42-8
MDL Number
MFCD02212646
PubChem SID
164310342
PubChem CID
618520

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-29612 external link Add to cart Please log in.
Data Source Data ID
PubChem 618520 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2199  LogD (pH = 7.4) 2.2199 
Log P 2.2199  Molar Refractivity 80.0185 cm3
Polarizability 25.59617 Å3 Polar Surface Area 67.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
149 - 151°C expand Show data source
Hydrophobicity(logP)
3.487 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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