Chemical ID: 5566801

COC(=O)c1ccccc1n2cccc2C(C[N+](=O)[O-])C[N+](=O)[O-]
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

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Descriptor Annotations

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