tert-butyl 2-cyano-2-(5-nitropyridin-2-yl)acetate

tert-butyl 2-cyano-2-(5-nitropyridin-2-yl)acetate

CAS: 914223-27-1

Formula: C12H13N3O4

SMILES: CC(C)(C)OC(=O)C(C#N)C1=NC=C(C=C1)[N+]([O-])=O

IUPAC: tert-butyl 2-cyano-2-(5-nitropyridin-2-yl)acetate

InChI: InChI=1/C12H13N3O4/c1-12(2,3)19-11(16)9(6-13)10-5-4-8(7-14-10)15(17)18/h4-5,7,9H,1-3H3

Composition: C (54.75%), H (4.98%), N (15.96%), O (24.31%)

Molar Mass: 263.253

Atom Count: 32

Heavy Atom Count: 19

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	1
Exact Mass	263.090605911
Formal Charge	0
FSP3	0.42
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	0
InChIKey	BQWLVUZTOGLWIG-UHFFFAOYNA-N
Lipinski's Rule of Five	1
Molar Refractivity	65
Topological Polar Surface Area	106.12
Polarizability	24.9
Ring Count	1
Rotatable Bond Count	5

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