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Chemical ID: 5566801
Chemical ID:
5566801
Name [?]:
methyl 2-[2-[2-nitro-1-(nitromethyl)ethyl]pyrrol-1-yl]benzoate
SMILES [?]:
COC(=O)c1ccccc1n2cccc2C(C[N+](=O)[O-])C[N+](=O)[O-]
InChi [?]:
InChI=1/C15H15N3O6/c1-24-15(19)12-5-2-3-6-14(12)16-8-4-7-13(16)11(9-17(20)21)10-18(22)23/h2-8,11H,9-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,7,8,13,6,9,14,12,17,21,16,5,15,10,3,11,18,22,4,19,20,23,24,2/E:(9,10)(17,18)(20,21,22,23)/CRV:17.5,18.5/rA:24nCOCOCCCCCCNCCCCCCN+OO-CN+OO-/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s10;s11;d12;s13;s11d14;s15;s16;s17;d18;s18;s16;s21;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H15N3O6 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -5.08165 |
Area: | 482.917 |
Solvation: | -17.1546 |
Coulombic: | -35.1467 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 333.296 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 2.26 |
LogP (Chemaxon): | 2.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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