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494836-69-0 | 1,1,3-Propanetricarboxylic acid, 1,3-bis(4-nitrophenyl)-, trimethyl ester
CAS No: 494836-69-0 Catalog No: AG006ZVC MDL No:
Product Description
Catalog Number:
AG006ZVC
Chemical Name:
1,1,3-Propanetricarboxylic acid, 1,3-bis(4-nitrophenyl)-, trimethyl ester
CAS Number:
494836-69-0
Molecular Formula:
C21H20N2O10
Molecular Weight:
460.3909
IUPAC Name:
trimethyl 1,3-bis(4-nitrophenyl)propane-1,1,3-tricarboxylate
InChI:
InChI=1S/C21H20N2O10/c1-31-18(24)17(13-4-8-15(9-5-13)22(27)28)12-21(19(25)32-2,20(26)33-3)14-6-10-16(11-7-14)23(29)30/h4-11,17H,12H2,1-3H3
InChI Key:
RRYZZWGFJBRYBG-UHFFFAOYSA-N
SMILES:
COC(=O)C(c1ccc(cc1)[N+](=O)[O-])CC(c1ccc(cc1)[N+](=O)[O-])(C(=O)OC)C(=O)OC
Properties
Complexity:
727
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
460.112g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
460.395g/mol
Monoisotopic Mass:
460.112g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
171A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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