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Chemical ID: 5674836
Chemical ID:
5674836
Name [?]:
2-(2-methylphenoxy)-5-nitro-benzonitrile
SMILES [?]:
Cc1ccccc1Oc2ccc(cc2C#N)[N+](=O)[O-]
InChi [?]:
InChI=1/C14H10N2O3/c1-10-4-2-3-5-13(10)19-14-7-6-12(16(17)18)8-11(14)9-15/h2-8H,1H3
InChi Info:
AuxInfo=1/0/N:1,4,5,3,6,11,10,13,15,2,14,12,7,9,16,17,18,19,8/E:(17,18)/CRV:16.5/rA:19nCCCCCCCOCCCCCCCNN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s11;d12;d9s13;s14;t15;s12;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H10N2O3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.97145 |
Area: | 438.331 |
Solvation: | -7.98683 |
Coulombic: | -21.355 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 254.241 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.22 |
LogP (Chemaxon): | 3.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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