Chemical ID: 5277333

c1cc(cc(c1)[N+](=O)[O-])c2ccc(o2)C=C(C#N)C(=O)Nc3ccc(cc3)[N+](=O)[O-]
Chemical ID:
5277333
Name [?]:
2-cyano-N-(4-nitrophenyl)-3-[5-(3-nitrophenyl)-2-furyl]-prop-2-enamide
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])c2ccc(o2)C=C(C#N)C(=O)Nc3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C20H12N4O6/c21-12-14(20(25)22-15-4-6-16(7-5-15)23(26)27)11-18-8-9-19(30-18)13-2-1-3-17(10-13)24(28)29/h1-11H,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,2,6,23,27,24,26,12,11,4,15,17,3,16,22,25,5,13,10,19,18,21,28,7,20,29,30,8,9,14/E:(4,5)(6,7)(26,27)(28,29)/CRV:23.5,24.5/rA:30nCCCCCCN+OO-CCCCOCCCNCONCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;d10;s11;d12;s10s13;s13;w15;s16;t17;s16;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H12N4O6
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:1.82706
Area:624.958
Solvation:-13.7969
Coulombic:-54.9393
Bond Count [?]
All:32
Single:19
Double:12
Rotors:7
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:404.333
H-Bond Donors:1
H-Bond Acceptors:9
XLogP:4.11
LogP (Chemaxon):3.84

Name Annotations

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Descriptor Annotations

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