Chemical ID: 4540645

CCc1cccc(c1NC(=O)c2cc(cc(c2C)[N+](=O)[O-])[N+](=O)[O-])C
Chemical ID:
4540645
Name [?]:
N-(2-ethyl-6-methyl-phenyl)-2-methyl-3,5-dinitro-benzamide
SMILES [?]:
CCc1cccc(c1NC(=O)c2cc(cc(c2C)[N+](=O)[O-])[N+](=O)[O-])C
InChi [?]:
InChI=1/C17H17N3O5/c1-4-12-7-5-6-10(2)16(12)18-17(21)14-8-13(19(22)23)9-15(11(14)3)20(24)25/h5-9H,4H2,1-3H3,(H,18,21)
InChi Info:
AuxInfo=1/1/N:1,25,18,2,5,6,4,13,15,7,17,3,14,12,16,8,10,9,22,19,11,23,24,20,21/E:(22,23)(24,25)/CRV:19.5,20.5/rA:25nCCCCCCCCNCOCCCCCCCN+OO-N+OO-C/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s16;d19;s19;s14;d22;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H17N3O5
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:-0.781026
Area:530.957
Solvation:-14.0549
Coulombic:-38.3372
Bond Count [?]
All:26
Single:17
Double:9
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:343.334
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:3.67
LogP (Chemaxon):3.51

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Descriptor Annotations

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