Chemical ID: 6321855

CN1C(=O)c2cccc(c2C1=O)[N+](=O)[O-]
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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