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Chemical ID: 6327886
Chemical ID:
6327886
Name [?]:
2-[1-(hydroxymethyl)propyl]-4-nitro-isoindoline-1,3-dione
SMILES [?]:
CCC(CO)N1C(=O)c2cccc(c2C1=O)[N+](=O)[O-]
InChi [?]:
InChI=1/C12H12N2O5/c1-2-7(6-15)13-11(16)8-4-3-5-9(14(18)19)10(8)12(13)17/h3-5,7,15H,2,6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,11,10,12,4,3,9,13,14,7,15,6,17,5,8,16,18,19/E:(18,19)/CRV:14.5/rA:19cCCCCONCOCCCCCCCON+OO-/rB:s1;s2;s3;s4;s3;s6;d7;s7;s9;d10;s11;d12;d9s13;s6s14;d15;s13;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12N2O5 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -0.234773 |
Area: | 411.711 |
Solvation: | -10.5275 |
Coulombic: | -48.5611 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 264.234 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 1.01 |
LogP (Chemaxon): | 1.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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