Chemical ID: 6403445

c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NN=C2CN3CCC2CC3
Chemical ID:
6403445
Name [?]:
2,4-dinitro-N-quinuclidin-3-ylideneamino-aniline
SMILES [?]:
c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NN=C2CN3CCC2CC3
InChi [?]:
InChI=1/C13H15N5O4/c19-17(20)10-1-2-11(13(7-10)18(21)22)14-15-12-8-16-5-3-9(12)4-6-16/h1-2,7,9,14H,3-6,8H2
InChi Info:
AuxInfo=1/0/N:1,2,19,21,18,22,5,16,20,6,3,15,4,13,14,17,7,10,8,9,11,12/E:(3,4)(5,6)(19,20)(21,22)/CRV:17.5,18.5/rA:22nCCCCCCN+OO-N+OO-NNCCNCCCCC/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;d10;s10;s3;s13;w14;s15;s16;s17;s18;s15s19;s20;s17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H15N5O4
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:-1.03966
Area:485.948
Solvation:-13.1884
Coulombic:-33.0807
Bond Count [?]
All:24
Single:18
Double:6
Rotors:4
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:305.289
H-Bond Donors:1
H-Bond Acceptors:9
XLogP:2.51
LogP (Chemaxon):3.11

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue