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Chemical ID: 6321855
Chemical ID:
6321855
Name [?]:
2-methyl-4-nitro-isoindoline-1,3-dione
SMILES [?]:
CN1C(=O)c2cccc(c2C1=O)[N+](=O)[O-]
InChi [?]:
InChI=1/C9H6N2O4/c1-10-8(12)5-3-2-4-6(11(14)15)7(5)9(10)13/h2-4H,1H3
InChi Info:
AuxInfo=1/0/N:1,7,6,8,5,9,10,3,11,2,13,4,12,14,15/E:(14,15)/CRV:11.5/rA:15nCNCOCCCCCCCON+OO-/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s2s10;d11;s9;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H6N2O4 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -0.767155 |
Area: | 343.808 |
Solvation: | -9.36235 |
Coulombic: | -32.5652 |
Bond Count [?]
All: | 16 |
Single: | 10 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 206.155 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 0.9 |
LogP (Chemaxon): | 0.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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