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Chemical ID: 7160552
Chemical ID:
7160552
Name [?]:
ethyl 2-methyl-2-(4-nitropyrazol-1-yl)-propanoate
SMILES [?]:
CCOC(=O)C(C)(C)n1cc(cn1)[N+](=O)[O-]
InChi [?]:
InChI=1/C9H13N3O4/c1-4-16-8(13)9(2,3)11-6-7(5-10-11)12(14)15/h5-6H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,7,8,2,12,10,11,4,6,13,9,14,5,15,16,3/E:(2,3)(14,15)/CRV:12.5/rA:16nCCOCOCCCNCCCNN+OO-/rB:s1;s2;s3;d4;s4;s6;s6;s6;s9;d10;s11;s9d12;s11;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H13N3O4 |
All Atoms: | 29 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.9825 |
Area: | 411.434 |
Solvation: | -7.30336 |
Coulombic: | -36.6439 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 227.217 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.45 |
LogP (Chemaxon): | 0.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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