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Chemical ID: 6046110
Chemical ID:
6046110
Name [?]:
2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile
SMILES [?]:
c1cc2c(cc1C#N)[nH]c(=O)c(=O)[nH]2
InChi [?]:
InChI=1/C9H5N3O2/c10-4-5-1-2-6-7(3-5)12-9(14)8(13)11-6/h1-3H,(H,11,13)(H,12,14)
InChi Info:
AuxInfo=1/1/N:1,2,5,7,6,3,4,12,10,8,14,9,13,11/rA:14nCCCCCCCNNCOCON/rB:s1;d2;s3;d4;d1s5;s6;t7;s4;s9;d10;s10;d12;s3s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H5N3O2 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.89266 |
Area: | 348.802 |
Solvation: | -2.8274 |
Coulombic: | -47.2797 |
Bond Count [?]
All: | 15 |
Single: | 9 |
Double: | 5 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 187.155 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | -0.27 |
LogP (Chemaxon): | 0.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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