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Chemical ID: 4118227
Chemical ID:
4118227
Name [?]:
1-methyl-4-(2-nitroprop-1-enyl)benzene
SMILES [?]:
Cc1ccc(cc1)C=C(C)[N+](=O)[O-]
InChi [?]:
InChI=1/C10H11NO2/c1-8-3-5-10(6-4-8)7-9(2)11(12)13/h3-7H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,3,7,4,6,8,2,9,5,11,12,13/E:(3,4)(5,6)(12,13)/CRV:11.5/rA:13nCCCCCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s9;d11;s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H11NO2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.47069 |
Area: | 353.615 |
Solvation: | -6.36968 |
Coulombic: | -12.0292 |
Bond Count [?]
All: | 13 |
Single: | 8 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 177.2 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.05 |
LogP (Chemaxon): | 2.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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