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NSC166105 dimethyl 1-(2-phenylethenyl)imidazole-4,5-dicarboxylate,Cano

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摘 要:NSC166105 dimethyl 1-(2-phenylethenyl)imidazole-4,5-dicarboxylate,Canonical SMILES: COC(=O)C1=C(N(C=N1)C=CC2=CC=CC=C2)C(=O)OC,InChI: InChI=1/C15H14N2O4/c1-20-14(18)12-13(15(19)21-2)17(10-16-12)9-8-11-6-4-,3-5-7-11/h3-10H,1-2H3,Molecular Weight286.282
[Synonyms]
NSC166105
[Structure]
NSC166105 dimethyl 1-(2-phenylethenyl)imidazole-4,5-dicarboxylate,Cano

[ Properties Computed from Structure]
Molecular Weight286.28266 [g/mol]
Molecular FormulaC15H14N2O4
XLogP2.6
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count6
Exact Mass286.095357
MonoIsotopic Mass286.095357
Topological Polar Surface Area70.4
Heavy Atom Count21
Formal Charge0
Complexity405
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: dimethyl 1-(2-phenylethenyl)imidazole-4,5-dicarboxylate
Canonical SMILES: COC(=O)C1=C(N(C=N1)C=CC2=CC=CC=C2)C(=O)OC
InChI: InChI=1/C15H14N2O4/c1-20-14(18)12-13(15(19)21-2)17(10-16-12)9-8-11-6-4-
3-5-7-11/h3-10H,1-2H3

 
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