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95067-27-9 molecular structure
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methyl 2-acetamido-3-nitrobenzoate

ChemBase ID: 84609
Molecular Formular: C10H10N2O5
Molecular Mass: 238.1968
Monoisotopic Mass: 238.05897143
SMILES and InChIs

SMILES:
[N+](=O)(c1cccc(c1NC(=O)C)C(=O)OC)[O-]
Canonical SMILES:
COC(=O)c1cccc(c1NC(=O)C)[N+](=O)[O-]
InChI:
InChI=1S/C10H10N2O5/c1-6(13)11-9-7(10(14)17-2)4-3-5-8(9)12(15)16/h3-5H,1-2H3,(H,11,13)
InChIKey:
PHFRWNCHBPVTJN-UHFFFAOYSA-N

Cite this record

CBID:84609 http://www.chembase.cn/molecule-84609.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-acetamido-3-nitrobenzoate
IUPAC Traditional name
methyl 2-acetamido-3-nitrobenzoate
Synonyms
methyl 2-(acetylamino)-3-nitrobenzoate
Methyl 2-acetaMido-3-nitrobenzoate
CAS Number
95067-27-9
MDL Number
MFCD00157613
PubChem SID
162071725
PubChem CID
2782278

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2782278 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.365756  H Acceptors
H Donor LogD (pH = 5.5) 1.8044118 
LogD (pH = 7.4) 1.803971  Log P 1.8044174 
Molar Refractivity 59.2668 cm3 Polarizability 21.650822 Å3
Polar Surface Area 98.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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