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Home > Nitro Compounds > 866157-75-7
866157-75-7 | 1,3-diethyl 2-{2-nitro-1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}propanedioate
CAS No: 866157-75-7 Catalog No: AG00IV3D MDL No:MFCD05670031
Product Description
Catalog Number:
AG00IV3D
Chemical Name:
1,3-diethyl 2-{2-nitro-1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}propanedioate
CAS Number:
866157-75-7
Molecular Formula:
C17H20N4O6
Molecular Weight:
376.3639
MDL Number:
MFCD05670031
IUPAC Name:
diethyl 2-[2-nitro-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanedioate
InChI:
InChI=1S/C17H20N4O6/c1-3-26-16(22)15(17(23)27-4-2)14(9-21(24)25)12-5-7-13(8-6-12)20-11-18-10-19-20/h5-8,10-11,14-15H,3-4,9H2,1-2H3
InChI Key:
UZTTYLWMSFPYRX-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(C(c1ccc(cc1)n1cncn1)C[N+](=O)[O-])C(=O)OCC
Properties
Complexity:
500
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
376.138g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
376.369g/mol
Monoisotopic Mass:
376.138g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
129A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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