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86110-14-7 | 1H-Imidazole-4,5-dicarboxylic acid, 1-(2-nitrophenyl)-, diethyl ester
CAS No: 86110-14-7 Catalog No: AG004L2S MDL No:
Product Description
Catalog Number:
AG004L2S
Chemical Name:
1H-Imidazole-4,5-dicarboxylic acid, 1-(2-nitrophenyl)-, diethyl ester
CAS Number:
86110-14-7
Molecular Formula:
C15H15N3O6
Molecular Weight:
333.2961
IUPAC Name:
diethyl 1-(2-nitrophenyl)imidazole-4,5-dicarboxylate
InChI:
InChI=1S/C15H15N3O6/c1-3-23-14(19)12-13(15(20)24-4-2)17(9-16-12)10-7-5-6-8-11(10)18(21)22/h5-9H,3-4H2,1-2H3
InChI Key:
NRVXMZXOOYWQIJ-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1c(ncn1c1ccccc1[N+](=O)[O-])C(=O)OCC
Properties
Complexity:
480
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
333.096g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
333.3g/mol
Monoisotopic Mass:
333.096g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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