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36242-50-9 molecular structure
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methyl 4-(methylamino)-3-nitrobenzoate

ChemBase ID: 45072
Molecular Formular: C9H10N2O4
Molecular Mass: 210.1867
Monoisotopic Mass: 210.06405681
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(C(=O)OC)ccc1NC)[O-]
Canonical SMILES:
COC(=O)c1ccc(c(c1)[N+](=O)[O-])NC
InChI:
InChI=1S/C9H10N2O4/c1-10-7-4-3-6(9(12)15-2)5-8(7)11(13)14/h3-5,10H,1-2H3
InChIKey:
RUJMPEWZLDVEAV-UHFFFAOYSA-N

Cite this record

CBID:45072 http://www.chembase.cn/molecule-45072.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-(methylamino)-3-nitrobenzoate
IUPAC Traditional name
methyl 4-(methylamino)-3-nitrobenzoate
Synonyms
Methyl 4-(methylamino)-3-nitrobenzenecarboxylate
2-(methylamino)-5-(methoxycarbonyl)-3-nitrobenzene
Methyl 4-(methylamino)-3-nitrobenzoate
CAS Number
36242-50-9
MDL Number
MFCD09862450
PubChem SID
162049835
PubChem CID
7650848

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.304121  H Acceptors
H Donor LogD (pH = 5.5) 2.039485 
LogD (pH = 7.4) 2.039485  Log P 2.039485 
Molar Refractivity 54.5976 cm3 Polarizability 19.692123 Å3
Polar Surface Area 81.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
146 - 148 °C expand Show data source
146-148°C 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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