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89722-54-3 | Benzoic acid, 2-methoxy-5-nitro-4-[(phenylmethyl)amino]-, methyl ester
CAS No: 89722-54-3 Catalog No: AG0042FZ MDL No:
Product Description
Catalog Number:
AG0042FZ
Chemical Name:
Benzoic acid, 2-methoxy-5-nitro-4-[(phenylmethyl)amino]-, methyl ester
CAS Number:
89722-54-3
Molecular Formula:
C16H16N2O5
Molecular Weight:
316.3086
IUPAC Name:
methyl 4-(benzylamino)-2-methoxy-5-nitrobenzoate
InChI:
InChI=1S/C16H16N2O5/c1-22-15-9-13(17-10-11-6-4-3-5-7-11)14(18(20)21)8-12(15)16(19)23-2/h3-9,17H,10H2,1-2H3
InChI Key:
MZIWANJBJWVZTD-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc([N+](=O)[O-])c(cc1OC)NCc1ccccc1
Properties
Complexity:
406
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
316.106g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
316.313g/mol
Monoisotopic Mass:
316.106g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
93.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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