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Chemical ID: 4790801
Chemical ID:
4790801
Name [?]:
4-(2-nitrophenyl)-3-oxo-butanenitrile
SMILES [?]:
c1ccc(c(c1)CC(=O)CC#N)[N+](=O)[O-]
InChi [?]:
InChI=1/C10H8N2O3/c11-6-5-9(13)7-8-3-1-2-4-10(8)12(14)15/h1-4H,5,7H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,10,11,7,5,8,4,12,13,9,14,15/E:(14,15)/CRV:12.5/rA:15nCCCCCCCCOCCNN+OO-/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;t11;s4;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H8N2O3 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 0.741564 |
Area: | 374.793 |
Solvation: | -8.62827 |
Coulombic: | -19.8754 |
Bond Count [?]
All: | 15 |
Single: | 9 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 204.182 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.38 |
LogP (Chemaxon): | 2.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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