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Chemical ID: 5285736
Chemical ID:
5285736
Name [?]:
2-benzooxazol-2-yl-3-(4-isopropylphenyl)-prop-2-enenitrile
SMILES [?]:
CC(C)c1ccc(cc1)C=C(C#N)c2nc3ccccc3o2
InChi [?]:
InChI=1/C19H16N2O/c1-13(2)15-9-7-14(8-10-15)11-16(12-20)19-21-17-5-3-4-6-18(17)22-19/h3-11,13H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,18,19,17,20,6,8,5,9,10,12,2,7,4,11,16,21,14,13,15,22/E:(1,2)(7,8)(9,10)/rA:22nCCCCCCCCCCCCNCNCCCCCCO/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;w10;s11;t12;s11;d14;s15;s16;d17;s18;d19;d16s20;s14s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16N2O |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7666 |
Area: | 503.334 |
Solvation: | -1.8168 |
Coulombic: | -21.2178 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 288.343 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.48 |
LogP (Chemaxon): | 5.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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