Chemical ID: 4790801

c1ccc(c(c1)CC(=O)CC#N)[N+](=O)[O-]
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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