Chemical ID: 5467208

CCOC(=O)C1CCCN(C1)c2ccc(cc2C#N)[N+](=O)[O-]
Chemical ID:
5467208
Name [?]:
ethyl 1-(2-cyano-4-nitro-phenyl)piperidine-3-carboxylate
SMILES [?]:
CCOC(=O)C1CCCN(C1)c2ccc(cc2C#N)[N+](=O)[O-]
InChi [?]:
InChI=1/C15H17N3O4/c1-2-22-15(19)11-4-3-7-17(10-11)14-6-5-13(18(20)21)8-12(14)9-16/h5-6,8,11H,2-4,7,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,8,7,14,13,9,16,18,11,6,17,15,12,4,19,10,20,5,21,22,3/E:(20,21)/CRV:18.5/rA:22cCCOCOCCCCNCCCCCCCCNN+OO-/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s10;s12;d13;s14;d15;d12s16;s17;t18;s15;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H17N3O4
All Atoms:22
Heavy Atoms:22
Chiral Atoms:2
ZAP Information [?]
Total:4.15852
Area:517.977
Solvation:-8.79091
Coulombic:-37.7803
Bond Count [?]
All:23
Single:17
Double:5
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:303.313
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:2.38
LogP (Chemaxon):2.65

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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