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Chemical ID: 7090232
Chemical ID:
7090232
Name [?]:
4-methyl-8-(3-nitrophenyl)-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraene-7-carbaldehyde
SMILES [?]:
Cc1ccc2nc(c(n2c1)C=O)c3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C15H11N3O3/c1-10-5-6-14-16-15(13(9-19)17(14)8-10)11-3-2-4-12(7-11)18(20)21/h2-9H,1H3
InChi Info:
AuxInfo=1/0/N:1,15,14,16,3,4,18,10,11,2,13,17,8,5,7,6,9,19,12,20,21/E:(20,21)/CRV:18.5/rA:21nCCCCCNCCNCCOCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;s6;d7;s5s8;d2s9;s8;d11;s7;s13;d14;s15;d16;d13s17;s17;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H11N3O3 |
All Atoms: | 32 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.78636 |
Area: | 457.831 |
Solvation: | -7.65942 |
Coulombic: | -31.2886 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 281.266 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.57 |
LogP (Chemaxon): | 3.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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