Chemical ID: 4773991

CC(=O)C(C(=O)C)C(=O)c1ccccc1[N+](=O)[O-]
Chemical ID:
4773991
Name [?]:
3-(2-nitrobenzoyl)pentane-2,4-dione
SMILES [?]:
CC(=O)C(C(=O)C)C(=O)c1ccccc1[N+](=O)[O-]
InChi [?]:
InChI=1/C12H11NO5/c1-7(14)11(8(2)15)12(16)9-5-3-4-6-10(9)13(17)18/h3-6,11H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,7,12,13,11,14,2,5,10,15,4,8,16,3,6,9,17,18/E:(1,2)(7,8)(14,15)(17,18)/CRV:13.5/rA:18nCCOCCOCCOCCCCCCN+OO-/rB:s1;d2;s2;s4;d5;s5;s4;d8;s8;s10;d11;s12;d13;d10s14;s15;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H11NO5
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:-0.429988
Area:407.691
Solvation:-10.6223
Coulombic:-29.1958
Bond Count [?]
All:18
Single:11
Double:7
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:249.219
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:2.44
LogP (Chemaxon):2.06

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