Chemical ID: 4736308

c1cc(cc(c1)C(=O)CBr)C#N
Chemical ID:
4736308
Name [?]:
3-(2-bromoacetyl)benzonitrile
SMILES [?]:
c1cc(cc(c1)C(=O)CBr)C#N
InChi [?]:
InChI=1/C9H6BrNO/c10-5-9(12)8-3-1-2-7(4-8)6-11/h1-4H,5H2
InChi Info:
AuxInfo=1/0/N:1,2,6,4,9,11,3,5,7,10,12,8/rA:12nCCCCCCCOCBrCN/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s3;t11;/rC:;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H6BrNO
All Atoms:12
Heavy Atoms:12
Chiral Atoms:0
ZAP Information [?]
Total:6.13464
Area:352.336
Solvation:-2.67377
Coulombic:-11.0906
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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Descriptor Annotations

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