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7356-52-7 molecular structure
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3-acetamido-4-methyl-2-nitrobenzoic acid

ChemBase ID: 67859
Molecular Formular: C10H10N2O5
Molecular Mass: 238.1968
Monoisotopic Mass: 238.05897143
SMILES and InChIs

SMILES:
C(=O)(c1c(c(c(cc1)C)NC(=O)C)[N+](=O)[O-])O
Canonical SMILES:
CC(=O)Nc1c(C)ccc(c1[N+](=O)[O-])C(=O)O
InChI:
InChI=1S/C10H10N2O5/c1-5-3-4-7(10(14)15)9(12(16)17)8(5)11-6(2)13/h3-4H,1-2H3,(H,11,13)(H,14,15)
InChIKey:
TXVWKWQKCFPEDJ-UHFFFAOYSA-N

Cite this record

CBID:67859 http://www.chembase.cn/molecule-67859.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-acetamido-4-methyl-2-nitrobenzoic acid
IUPAC Traditional name
3-acetamido-4-methyl-2-nitrobenzoic acid
Synonyms
3-Acetamido-4-methyl-2-nitrobenzoic acid
CAS Number
7356-52-7
MDL Number
MFCD00755098
PubChem SID
162033594
PubChem CID
243433

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 243433 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7516985  H Acceptors
H Donor LogD (pH = 5.5) -2.0023484 
LogD (pH = 7.4) -2.204296  Log P 1.3219447 
Molar Refractivity 59.5389 cm3 Polarizability 21.350195 Å3
Polar Surface Area 109.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
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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