Chemical ID: 6309527

CCCCOc1ccc(cc1C#N)Br
Chemical ID:
6309527
Name [?]:
5-bromo-2-butoxy-benzonitrile
SMILES [?]:
CCCCOc1ccc(cc1C#N)Br
InChi [?]:
InChI=1/C11H12BrNO/c1-2-3-6-14-11-5-4-10(12)7-9(11)8-13/h4-5,7H,2-3,6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,8,7,4,10,12,11,9,6,14,13,5/rA:14nCCCCOCCCCCCCNBr/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;t12;s9;/rC:;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H12BrNO
All Atoms:14
Heavy Atoms:14
Chiral Atoms:0
ZAP Information [?]
Total:7.94458
Area:406.415
Solvation:-2.21581
Coulombic:-12.0665
Bond Count [?]
All:14
Single:10
Double:3
Rotors:4
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:254.123
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:3.81
LogP (Chemaxon):3.61

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Descriptor Annotations

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