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Chemical ID: 4662914
Chemical ID:
4662914
Name [?]:
2-hydroxy-2-(2-nitrophenyl)-acetonitrile
SMILES [?]:
c1ccc(c(c1)C(C#N)O)[N+](=O)[O-]
InChi [?]:
InChI=1/C8H6N2O3/c9-5-8(11)6-3-1-2-4-7(6)10(12)13/h1-4,8,11H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,8,5,4,7,9,11,10,12,13/E:(12,13)/CRV:10.5/rA:13cCCCCCCCCNON+OO-/rB:s1;d2;s3;d4;d1s5;s5;s7;t8;s7;s4;d11;s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H6N2O3 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 1.24098 |
Area: | 333.89 |
Solvation: | -7.10626 |
Coulombic: | -32.5902 |
Bond Count [?]
All: | 13 |
Single: | 8 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 178.145 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 0.34 |
LogP (Chemaxon): | 1.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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