Chemical ID: 4735889

c1cc(ccc1C#N)C(=O)CBr
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

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