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5416-11-5 molecular structure
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ethyl [(4-nitrophenyl)carbamoyl]formate

ChemBase ID: 168682
Molecular Formular: C10H10N2O5
Molecular Mass: 238.1968
Monoisotopic Mass: 238.05897143
SMILES and InChIs

SMILES:
c1c(ccc(c1)NC(=O)C(=O)OCC)[N+](=O)[O-]
Canonical SMILES:
CCOC(=O)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C10H10N2O5/c1-2-17-10(14)9(13)11-7-3-5-8(6-4-7)12(15)16/h3-6H,2H2,1H3,(H,11,13)
InChIKey:
LZAMLGBMDVNTOX-UHFFFAOYSA-N

Cite this record

CBID:168682 http://www.chembase.cn/molecule-168682.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl [(4-nitrophenyl)carbamoyl]formate
IUPAC Traditional name
ethyl [(4-nitrophenyl)carbamoyl]formate
Synonyms
2-[(4-Nitrophenyl)amino]-2-oxo-acetic Acid Ethyl Ester
4'-Nitro-oxanilic Acid Ethyl Ester
N-(4-Nitrophenyl)oxamic Acid Ethyl Ester
NSC 11343
NSC 55318
Oxalic Acid Monoethyl Ester N-(4-Nitrophenyl)amide
Ethyl (4-Nitrophenylamino) Oxoacetate
ethyl 0-[(4-nitrophenyl)carbamoyl]formate
CAS Number
5416-11-5
MDL Number
MFCD00604199
PubChem SID
162262814
PubChem CID
223590

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 223590 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.348123  H Acceptors
H Donor LogD (pH = 5.5) 1.846564 
LogD (pH = 7.4) 1.8461051  Log P 1.8465699 
Molar Refractivity 59.5583 cm3 Polarizability 21.672934 Å3
Polar Surface Area 101.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Pale Yellow Crystalline Solid expand Show data source
Melting Point
172 - 174°C expand Show data source
172-173°C expand Show data source
Hydrophobicity(logP)
1.223 expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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