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Chemical ID: 6362136
Chemical ID:
6362136
Name [?]:
N-(2-isopropyl-6-methyl-phenyl)-3-nitrido-propanamide
SMILES [?]:
Cc1cccc(c1NC(=O)CC#N)C(C)C
InChi [?]:
InChI=1/C13H16N2O/c1-9(2)11-6-4-5-10(3)13(11)15-12(16)7-8-14/h4-6,9H,7H2,1-3H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:15,16,1,4,3,5,11,12,14,2,6,9,7,13,8,10/E:(1,2)/rA:16nCCCCCCCNCOCCNCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;t12;s6;s14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16N2O |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.98838 |
Area: | 412.251 |
Solvation: | -3.3179 |
Coulombic: | -21.7408 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 216.279 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.02 |
LogP (Chemaxon): | 1.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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