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Chemical ID: 4486022
Chemical ID:
4486022
Name [?]:
3,5-dimethyl-N-(2-methyl-4-nitro-phenyl)-benzamide
SMILES [?]:
Cc1cc(cc(c1)C(=O)Nc2ccc(cc2C)[N+](=O)[O-])C
InChi [?]:
InChI=1/C16H16N2O3/c1-10-6-11(2)8-13(7-10)16(19)17-15-5-4-14(18(20)21)9-12(15)3/h4-9H,1-3H3,(H,17,19)
InChi Info:
AuxInfo=1/1/N:1,21,17,13,12,3,7,5,15,2,4,16,6,14,11,8,10,18,9,19,20/E:(1,2)(7,8)(10,11)(20,21)/CRV:18.5/rA:21nCCCCCCCCONCCCCCCCN+OO-C/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;d12;s13;d14;d11s15;s16;s14;d18;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16N2O3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.51306 |
Area: | 491.225 |
Solvation: | -6.76757 |
Coulombic: | -34.2283 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 284.31 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.86 |
LogP (Chemaxon): | 3.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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