Chemical ID: 7160552

CCOC(=O)C(C)(C)n1cc(cn1)[N+](=O)[O-]
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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