Name: 2-(3-nitrobenzylidene)-acetoacetic acid methyl ester
SMILES:
COC(=O)C(=Cc1cccc([N+](=O)[O-])c1)C(C)=OMolecular Processing
Molecular formula
C12H11NO5
Molecular weight
249.22
Exact mass
249.0637
XLogP
1.74
TPSA
86.51
H-bond donors
0
H-bond acceptors
5
Rotatable bonds
4
Heavy atoms
18
Rings
1
Aromatic rings
1
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
6
Covalent units
1
Fraction Csp3
0.167
Molar refractivity
63.77
Supplementary Information
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