Chemical ID: 6456571

CC(C)(C)C1CC(=Cc2ccc(o2)[N+](=O)[O-])C(=O)C(=Cc3ccc(o3)[N+](=O)[O-])C1
Chemical ID:
6456571
Name [?]:
2,6-bis[(5-nitro-2-furyl)methylene]-4-tert-butyl-cyclohexan-1-one
SMILES [?]:
CC(C)(C)C1CC(=Cc2ccc(o2)[N+](=O)[O-])C(=O)C(=Cc3ccc(o3)[N+](=O)[O-])C1
InChi [?]:
InChI=1/C20H20N2O7/c1-20(2,3)14-8-12(10-15-4-6-17(28-15)21(24)25)19(23)13(9-14)11-16-5-7-18(29-16)22(26)27/h4-7,10-11,14H,8-9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,10,22,11,23,6,29,8,20,7,19,5,9,21,12,24,17,2,14,26,18,15,16,27,28,13,25/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(21,22)(24,25,26,27)(28,29)/CRV:21.5,22.5/rA:29nCCCCCCCCCCCCON+OO-COCCCCCCON+OO-C/rB:s1;s2;s2;s2;s5;s6;w7;s8;d9;s10;d11;s9s12;s12;d14;s14;s7;d17;s17;w19;s20;d21;s22;d23;s21s24;s24;d26;s26;s5s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H20N2O7
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:-0.51616
Area:588.769
Solvation:-15.2354
Coulombic:-53.0978
Bond Count [?]
All:31
Single:22
Double:9
Rotors:5
Chiral:2
Rigid Segments:6
Chemical Properties
Molecular Weight:400.382
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:3.9
LogP (Chemaxon):4.15

Name Annotations

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Descriptor Annotations

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