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123846-70-8 | 2-Pyridineacetic acid, α-cyano-3-nitro-, 1,1-dimethylethyl ester
CAS No: 123846-70-8 Catalog No: AG000L6T MDL No:MFCD16036632
Product Description
Catalog Number:
AG000L6T
Chemical Name:
2-Pyridineacetic acid, α-cyano-3-nitro-, 1,1-dimethylethyl ester
CAS Number:
123846-70-8
Molecular Formula:
C12H13N3O4
Molecular Weight:
263.2493
MDL Number:
MFCD16036632
IUPAC Name:
tert-butyl 2-cyano-2-(3-nitropyridin-2-yl)acetate
InChI:
InChI=1S/C12H13N3O4/c1-12(2,3)19-11(16)8(7-13)10-9(15(17)18)5-4-6-14-10/h4-6,8H,1-3H3
InChI Key:
JMNLJNCYWRHEBL-UHFFFAOYSA-N
SMILES:
N#CC(c1ncccc1[N+](=O)[O-])C(=O)OC(C)(C)C
Properties
Complexity:
401
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
263.091g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
263.253g/mol
Monoisotopic Mass:
263.091g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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