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Chemical ID: 6529979
Chemical ID:
6529979
Name [?]:
1,2-dimethyl-4-nitro-benzene
SMILES [?]:
Cc1ccc(cc1C)[N+](=O)[O-]
InChi [?]:
InChI=1/C8H9NO2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,3,4,6,2,7,5,9,10,11/E:(10,11)/CRV:9.5/rA:11nCCCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s9;/rC:;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H9NO2 |
All Atoms: | 11 |
Heavy Atoms: | 11 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.96234 |
Area: | 310.449 |
Solvation: | -5.79889 |
Coulombic: | -13.1206 |
Bond Count [?]
All: | 11 |
Single: | 7 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 151.163 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.66 |
LogP (Chemaxon): | 2.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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