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Home Aminos Benzoic acid, 4-(acetylamino)-3-nitro-, ethyl ester

Benzoic acid, 4-(acetylamino)-3-nitro-, ethyl ester

CAS No.:
175204-17-8
Catalog Number:
AG0020LK
Molecular Formula:
C11H12N2O5
Molecular Weight:
252.2234
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Product Description
Catalog Number:
AG0020LK
Chemical Name:
Benzoic acid, 4-(acetylamino)-3-nitro-, ethyl ester
CAS Number:
175204-17-8
Molecular Formula:
C11H12N2O5
Molecular Weight:
252.2234
MDL Number:
MFCD00173758
IUPAC Name:
ethyl 4-acetamido-3-nitrobenzoate
InChI:
InChI=1S/C11H12N2O5/c1-3-18-11(15)8-4-5-9(12-7(2)14)10(6-8)13(16)17/h4-6H,3H2,1-2H3,(H,12,14)
InChI Key:
AQEATNDLNBFMRO-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1ccc(c(c1)[N+](=O)[O-])NC(=O)C
Properties
Complexity:
339  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
252.075g/mol
Formal Charge:
0
Heavy Atom Count:
18  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
252.226g/mol
Monoisotopic Mass:
252.075g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4  
Literature
Title Journal
Microsphere-based protease assays and screening application for lethal factor and factor Xa. Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501
Properties