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Chemical ID: 6318688
Chemical ID:
6318688
Name [?]:
4-nitro-2-propyl-isoindoline-1,3-dione
SMILES [?]:
CCCN1C(=O)c2cccc(c2C1=O)[N+](=O)[O-]
InChi [?]:
InChI=1/C11H10N2O4/c1-2-6-12-10(14)7-4-3-5-8(13(16)17)9(7)11(12)15/h3-5H,2,6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,9,8,10,3,7,11,12,5,13,4,15,6,14,16,17/E:(16,17)/CRV:13.5/rA:17nCCCNCOCCCCCCCON+OO-/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;d7s11;s4s12;d13;s11;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H10N2O4 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 0.621719 |
Area: | 393.132 |
Solvation: | -9.20658 |
Coulombic: | -33.2581 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 234.208 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 1.68 |
LogP (Chemaxon): | 1.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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