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Chemical ID: 4663889
Chemical ID:
4663889
Name [?]:
1,3,5-trimethyl-2-nitro-benzene
SMILES [?]:
Cc1cc(c(c(c1)C)[N+](=O)[O-])C
InChi [?]:
InChI=1/C9H11NO2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,8,12,7,3,2,6,4,5,9,10,11/E:(2,3)(4,5)(7,8)(11,12)/CRV:10.5/rA:12nCCCCCCCCN+OO-C/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;d9;s9;s4;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H11NO2 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.63944 |
Area: | 326.54 |
Solvation: | -5.52406 |
Coulombic: | -13.9176 |
Bond Count [?]
All: | 12 |
Single: | 8 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 165.189 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.68 |
LogP (Chemaxon): | 3.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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