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NSC141221 1-methyl-2-(4-methylphenyl)pyrrolidine; 2,4,6-trinitrophenol

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摘 要:NSC141221 1-methyl-2-(4-methylphenyl)pyrrolidine; 2,4,6-trinitrophenol,Canonical SMILES: CC1=CC=C(C=C1)C2CCCN2C.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=,O)[O-],InChI: InChI=1/C12H17N.C6H3N3O7/c1-10-5-7-11(8-6-10)12-4-3-9-13(12)2;10-6-4(8,(13)
[Synonyms]
NSC141221
[Structure]
NSC141221 1-methyl-2-(4-methylphenyl)pyrrolidine; 2,4,6-trinitrophenol

[ Properties Computed from Structure]
Molecular Weight404.374 [g/mol]
Molecular FormulaC18H20N4O7
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count1
Tautomer Count5
Exact Mass404.133199
MonoIsotopic Mass404.133199
Topological Polar Surface Area153
Heavy Atom Count29
Formal Charge0
Complexity450
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count2

[ Descriptors Computed from Structure]
IUPAC Name: 1-methyl-2-(4-methylphenyl)pyrrolidine; 2,4,6-trinitrophenol
Canonical SMILES: CC1=CC=C(C=C1)C2CCCN2C.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=
O)[O-]
InChI: InChI=1/C12H17N.C6H3N3O7/c1-10-5-7-11(8-6-10)12-4-3-9-13(12)2;10-6-4(8
(13)14)1-3(7(11)12)2-5(6)9(15)16/h5-8,12H,3-4,9H2,1-2H3;1-2,10H

 
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