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Chemical ID: 6393442
Chemical ID:
6393442
Name [?]:
2-(4-nitrophenyl)-1-(1-piperidyl)ethanone
SMILES [?]:
c1cc(ccc1CC(=O)N2CCCCC2)[N+](=O)[O-]
InChi [?]:
InChI=1/C13H16N2O3/c16-13(14-8-2-1-3-9-14)10-11-4-6-12(7-5-11)15(17)18/h4-7H,1-3,8-10H2
InChi Info:
AuxInfo=1/0/N:13,12,14,1,5,2,4,11,15,7,6,3,8,10,16,9,17,18/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:15.5/rA:18nCCCCCCCCONCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;s11;s12;s13;s10s14;s3;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16N2O3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.50886 |
Area: | 437.392 |
Solvation: | -7.42595 |
Coulombic: | -28.0339 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 248.278 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.01 |
LogP (Chemaxon): | 1.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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