Chemical ID: 6166976

CC1=C(C(=O)N(C(=O)C1=Cc2ccc(o2)c3cccc(c3)[N+](=O)[O-])C)C#N
Chemical ID:
6166976
Name [?]:
1,4-dimethyl-5-[[5-(3-nitrophenyl)-2-furyl]methylene]-2,6-dioxo-pyridine-3-carbonitrile
SMILES [?]:
CC1=C(C(=O)N(C(=O)C1=Cc2ccc(o2)c3cccc(c3)[N+](=O)[O-])C)C#N
InChi [?]:
InChI=1/C19H13N3O5/c1-11-15(18(23)21(2)19(24)16(11)10-20)9-14-6-7-17(27-14)12-4-3-5-13(8-12)22(25)26/h3-9H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,18,17,19,12,13,21,10,26,2,16,20,11,9,3,14,7,4,27,6,22,8,5,23,24,15/E:(25,26)/CRV:22.5/rA:27nCCCCONCOCCCCCCOCCCCCCN+OO-CCN/rB:s1;d2;s3;d4;s4;s6;d7;s2s7;w9;s10;d11;s12;d13;s11s14;s14;s16;d17;s18;d19;d16s20;s20;d22;s22;s6;s3;t26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H13N3O5
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:4.86322
Area:564.057
Solvation:-9.2382
Coulombic:-47.9125
Bond Count [?]
All:29
Single:18
Double:10
Rotors:3
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:363.324
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:2.01
LogP (Chemaxon):1.97

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Descriptor Annotations

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