Chemical ID: 4466021

Cc1ccc(c(c1)NC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCCC3)C
Chemical ID:
4466021
Name [?]:
N-(2,5-dimethylphenyl)-3-nitro-4-pyrrolidin-1-yl-benzamide
SMILES [?]:
Cc1ccc(c(c1)NC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCCC3)C
InChi [?]:
InChI=1/C19H21N3O3/c1-13-5-6-14(2)16(11-13)20-19(23)15-7-8-17(18(12-15)22(24)25)21-9-3-4-10-21/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,20,23)
InChi Info:
AuxInfo=1/1/N:1,25,22,23,3,4,12,13,21,24,7,16,2,5,11,6,14,15,9,8,20,17,10,18,19/E:(3,4)(9,10)(24,25)/CRV:22.5/rA:25nCCCCCCCNCOCCCCCCN+OO-NCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;d12;s13;d14;d11s15;s15;d17;s17;s14;s20;s21;s22;s20s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H21N3O3
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:4.58296
Area:543.801
Solvation:-9.01206
Coulombic:-37.9306
Bond Count [?]
All:27
Single:19
Double:8
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:339.388
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:4.14
LogP (Chemaxon):3.93

Name Annotations

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Descriptor Annotations

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