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30742-63-3 molecular structure
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2-(4-methylpiperazin-1-yl)-5-nitrobenzaldehyde

ChemBase ID: 44624
Molecular Formular: C12H15N3O3
Molecular Mass: 249.2658
Monoisotopic Mass: 249.11134136
SMILES and InChIs

SMILES:
c1cc(c(cc1[N+](=O)[O-])C=O)N1CCN(CC1)C
Canonical SMILES:
O=Cc1cc(ccc1N1CCN(CC1)C)[N+](=O)[O-]
InChI:
InChI=1S/C12H15N3O3/c1-13-4-6-14(7-5-13)12-3-2-11(15(17)18)8-10(12)9-16/h2-3,8-9H,4-7H2,1H3
InChIKey:
HFZHSQQYSJEZPT-UHFFFAOYSA-N

Cite this record

CBID:44624 http://www.chembase.cn/molecule-44624.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methylpiperazin-1-yl)-5-nitrobenzaldehyde
IUPAC Traditional name
2-(4-methylpiperazin-1-yl)-5-nitrobenzaldehyde
Synonyms
2-(4-Methylpiperazino)-5-nitrobenzenecarbaldehyde
CAS Number
30742-63-3
MDL Number
MFCD00431681
PubChem SID
162049387
PubChem CID
2916635

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2916635 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.41566297  LogD (pH = 7.4) 1.5118504 
Log P 1.5808958  Molar Refractivity 70.4454 cm3
Polarizability 25.259394 Å3 Polar Surface Area 69.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
150 - 153 °C expand Show data source
150-153°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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