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126463-85-2 | Benzoic acid, 4-(acetylamino)-5-chloro-2-methoxy-3-nitro-, methyl ester
CAS No: 126463-85-2 Catalog No: AG000ST3 MDL No:
Product Description
Catalog Number:
AG000ST3
Chemical Name:
Benzoic acid, 4-(acetylamino)-5-chloro-2-methoxy-3-nitro-, methyl ester
CAS Number:
126463-85-2
Molecular Formula:
C11H11ClN2O6
Molecular Weight:
302.6678
IUPAC Name:
methyl 4-acetamido-5-chloro-2-methoxy-3-nitrobenzoate
InChI:
InChI=1S/C11H11ClN2O6/c1-5(15)13-8-7(12)4-6(11(16)20-3)10(19-2)9(8)14(17)18/h4H,1-3H3,(H,13,15)
InChI Key:
MKTWSLYICULVNP-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(Cl)c(c(c1OC)[N+](=O)[O-])NC(=O)C
Properties
Complexity:
399
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
302.031g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
302.667g/mol
Monoisotopic Mass:
302.031g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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