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Chemical ID: 5847206
Chemical ID:
5847206
Name [?]:
3,5-dimethyl-1-(4-nitrophenyl)-piperidine
SMILES [?]:
CC1CC(CN(C1)c2ccc(cc2)[N+](=O)[O-])C
InChi [?]:
InChI=1/C13H18N2O2/c1-10-7-11(2)9-14(8-10)12-3-5-13(6-4-12)15(16)17/h3-6,10-11H,7-9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,17,9,13,10,12,3,7,5,2,4,8,11,6,14,15,16/E:(1,2)(3,4)(5,6)(8,9)(10,11)(16,17)/CRV:15.5/rA:17cCCCCCNCCCCCCCN+OO-C/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;d9;s10;d11;d8s12;s11;d14;s14;s4;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18N2O2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 3.92489 |
Area: | 419.15 |
Solvation: | -6.55387 |
Coulombic: | -19.2752 |
Bond Count [?]
All: | 18 |
Single: | 14 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 234.294 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.46 |
LogP (Chemaxon): | 3.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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