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Chemical ID: 5184843
Chemical ID:
5184843
Name [?]:
1-dibutoxyphosphoryloxy-3-nitro-benzene
SMILES [?]:
CCCCOP(=O)(OCCCC)Oc1cccc(c1)[N+](=O)[O-]
InChi [?]:
InChI=1/C14H22NO6P/c1-3-5-10-19-22(18,20-11-6-4-2)21-14-9-7-8-13(12-14)15(16)17/h7-9,12H,3-6,10-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,12,2,11,3,10,16,17,15,4,9,19,18,14,20,21,22,7,5,8,13,6/E:(1,2)(3,4)(5,6)(10,11)(16,17)(19,20)/CRV:15.5/rA:22nCCCCOPOOCCCCOCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s11;s6;s13;s14;d15;s16;d17;d14s18;s18;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H22NO6P |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.07572 |
Area: | 553.351 |
Solvation: | -7.75806 |
Coulombic: | -51.4036 |
Bond Count [?]
All: | 22 |
Single: | 17 |
Double: | 5 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 331.301 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.7 |
LogP (Chemaxon): | 3.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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