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100596-39-2 | 1,3-Benzenedicarboxylic acid, 5-[4-(methoxycarbonyl)-2-nitrophenoxy]-, 1,3-dimethyl ester
CAS No: 100596-39-2 Catalog No: AG0002F4 MDL No:
Product Description
Catalog Number:
AG0002F4
Chemical Name:
1,3-Benzenedicarboxylic acid, 5-[4-(methoxycarbonyl)-2-nitrophenoxy]-, 1,3-dimethyl ester
CAS Number:
100596-39-2
Molecular Formula:
C18H15NO9
Molecular Weight:
389.3130
IUPAC Name:
dimethyl 5-(4-methoxycarbonyl-2-nitrophenoxy)benzene-1,3-dicarboxylate
InChI:
InChI=1S/C18H15NO9/c1-25-16(20)10-4-5-15(14(9-10)19(23)24)28-13-7-11(17(21)26-2)6-12(8-13)18(22)27-3/h4-9H,1-3H3
InChI Key:
NZUIFJUDFWPJPN-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(c(c1)[N+](=O)[O-])Oc1cc(cc(c1)C(=O)OC)C(=O)OC
Properties
Complexity:
578
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
389.075g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
389.316g/mol
Monoisotopic Mass:
389.075g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
134A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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