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Chemical ID: 5872043
Chemical ID:
5872043
Name [?]:
2-methylisoindoline-1,3-dione
SMILES [?]:
CN1C(=O)c2ccccc2C1=O
InChi [?]:
InChI=1/C9H7NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h2-5H,1H3
InChi Info:
AuxInfo=1/0/N:1,7,8,6,9,5,10,3,11,2,4,12/E:(2,3)(4,5)(6,7)(8,9)(11,12)/rA:12nCNCOCCCCCCCO/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s2s10;d11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H7NO2 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.86968 |
Area: | 308.79 |
Solvation: | -1.85007 |
Coulombic: | -27.0172 |
Bond Count [?]
All: | 13 |
Single: | 8 |
Double: | 5 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 161.157 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.13 |
LogP (Chemaxon): | 0.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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