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885949-64-4 molecular structure
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ethyl 1-(4-formyl-2-nitrophenyl)piperidine-4-carboxylate

ChemBase ID: 41209
Molecular Formular: C15H18N2O5
Molecular Mass: 306.31382
Monoisotopic Mass: 306.12157169
SMILES and InChIs

SMILES:
c1(c(cc(cc1)C=O)[N+](=O)[O-])N1CCC(CC1)C(=O)OCC
Canonical SMILES:
CCOC(=O)C1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C=O
InChI:
InChI=1S/C15H18N2O5/c1-2-22-15(19)12-5-7-16(8-6-12)13-4-3-11(10-18)9-14(13)17(20)21/h3-4,9-10,12H,2,5-8H2,1H3
InChIKey:
IEEHLDTWICBVDM-UHFFFAOYSA-N

Cite this record

CBID:41209 http://www.chembase.cn/molecule-41209.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1-(4-formyl-2-nitrophenyl)piperidine-4-carboxylate
IUPAC Traditional name
ethyl 1-(4-formyl-2-nitrophenyl)piperidine-4-carboxylate
Synonyms
Ethyl 1-(4-formyl-2-nitrophenyl)piperidine-4-carboxylate
4-[4-(Ethoxycarbonyl)piperidin-1-yl]-3-nitrobenzaldehyde
Ethyl 1-(4-formyl-2-nitrophenyl)-4-piperidinecarboxylate
CAS Number
885949-64-4
MDL Number
MFCD06659549
PubChem SID
162045972
PubChem CID
2763847

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763847 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3095844  LogD (pH = 7.4) 2.309589 
Log P 2.309589  Molar Refractivity 82.2949 cm3
Polarizability 30.07624 Å3 Polar Surface Area 92.43 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
Oil 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
>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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