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Chemical ID: 4604498
Chemical ID:
4604498
Name [?]:
ethyl 3,4-diethyl-5-methyl-1H-pyrrole-2-carboxylate
SMILES [?]:
CCc1c([nH]c(c1CC)C(=O)OCC)C
InChi [?]:
InChI=1/C12H19NO2/c1-5-9-8(4)13-11(10(9)6-2)12(14)15-7-3/h13H,5-7H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,9,14,15,2,8,13,4,3,7,6,10,5,11,12/rA:15nCCCCNCCCCCOOCCC/rB:s1;s2;d3;s4;s5;s3d6;s7;s8;s6;d10;s10;s12;s13;s4;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H19NO2 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.70395 |
Area: | 404.545 |
Solvation: | -1.40966 |
Coulombic: | -32.3135 |
Bond Count [?]
All: | 15 |
Single: | 12 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 209.285 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.64 |
LogP (Chemaxon): | 2.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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