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NSC126247,14680-10-5, 2-(3-nitrophenyl)-3,4-dihydro-2H-1,3-benzoxazine

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摘 要:NSC126247,14680-10-5, 2-(3-nitrophenyl)-3,4-dihydro-2H-1,3-benzoxazine,Canonical SMILES: C1C2=CC=CC=C2OC(N1)C3=CC(=CC=C3)[N+](=O)[O-],InChI: InChI=1/C14H12N2O3/c17-16(18)12-6-3-5-10(8-12)14-15-9-11-4-1-2-7-13(11),19-14/h1-8,14-15H,9H2,Molecular Weigh
[Synonyms]
NSC126247
14680-10-5

[Structure]
NSC126247,14680-10-5, 2-(3-nitrophenyl)-3,4-dihydro-2H-1,3-benzoxazine

[ Properties Computed from Structure]
Molecular Weight256.25668 [g/mol]
Molecular FormulaC14H12N2O3
XLogP3.1
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count1
Exact Mass256.084792
MonoIsotopic Mass256.084792
Topological Polar Surface Area64.4
Heavy Atom Count19
Formal Charge0
Complexity331
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-(3-nitrophenyl)-3,4-dihydro-2H-1,3-benzoxazine
Canonical SMILES: C1C2=CC=CC=C2OC(N1)C3=CC(=CC=C3)[N+](=O)[O-]
InChI: InChI=1/C14H12N2O3/c17-16(18)12-6-3-5-10(8-12)14-15-9-11-4-1-2-7-13(11)
19-14/h1-8,14-15H,9H2

 
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