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Chemical ID: 5229927
Chemical ID:
5229927
Name [?]:
1-(4-nitrophenyl)-2-(1-piperidylmethyl)prop-2-en-1-one
SMILES [?]:
C=C(CN1CCCCC1)C(=O)c2ccc(cc2)[N+](=O)[O-]
InChi [?]:
InChI=1/C15H18N2O3/c1-12(11-16-9-3-2-4-10-16)15(18)13-5-7-14(8-6-13)17(19)20/h5-8H,1-4,9-11H2
InChi Info:
AuxInfo=1/0/N:1,7,6,8,13,17,14,16,5,9,3,2,12,15,10,4,18,11,19,20/E:(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:17.5/rA:20nCCCNCCCCCCOCCCCCCN+OO-/rB:d1;s2;s3;s4;s5;s6;s7;s4s8;s2;d10;s10;s12;d13;s14;d15;d12s16;s15;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H18N2O3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.85374 |
Area: | 473.154 |
Solvation: | -7.97512 |
Coulombic: | -26.0856 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 274.315 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.45 |
LogP (Chemaxon): | 2.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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