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Chemical ID: 6596507
Chemical ID:
6596507
Name [?]:
isobutylcarbamoylmethyl methyl 5-nitrobenzene-1,3-dicarboxylate
SMILES [?]:
CC(C)CNC(=O)COC(=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)OC
InChi [?]:
InChI=1/C15H18N2O7/c1-9(2)7-16-13(18)8-24-15(20)11-4-10(14(19)23-3)5-12(6-11)17(21)22/h4-6,9H,7-8H2,1-3H3,(H,16,18)
InChi Info:
AuxInfo=1/1/N:1,3,24,13,15,17,4,8,2,14,12,16,6,21,10,5,18,7,22,11,19,20,23,9/E:(1,2)(21,22)/CRV:17.5/rA:24nCCCCNCOCOCOCCCCCCN+OO-COOC/rB:s1;s2;s2;s4;s5;d6;s6;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;d18;s18;s14;d21;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H18N2O7 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.57888 |
Area: | 583.047 |
Solvation: | -9.99728 |
Coulombic: | -68.8193 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 338.313 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 1.91 |
LogP (Chemaxon): | 1.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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