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Chemical ID: 4735889
Chemical ID:
4735889
Name [?]:
4-(2-bromoacetyl)benzonitrile
SMILES [?]:
c1cc(ccc1C#N)C(=O)CBr
InChi [?]:
InChI=1/C9H6BrNO/c10-5-9(12)8-3-1-7(6-11)2-4-8/h1-4H,5H2
InChi Info:
AuxInfo=1/0/N:1,5,2,4,11,7,6,3,9,12,8,10/E:(1,2)(3,4)/rA:12nCCCCCCCNCOCBr/rB:s1;d2;s3;d4;d1s5;s6;t7;s3;d9;s9;s11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H6BrNO |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.12133 |
Area: | 351.99 |
Solvation: | -2.67843 |
Coulombic: | -11.153 |
Bond Count [?]
All: | 12 |
Single: | 7 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 224.054 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.16 |
LogP (Chemaxon): | 1.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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