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Chemical ID: 4773991
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
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Experimental Annotations
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Descriptor Annotations
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