Chemical ID: 4734867

Cc1cc(ccc1N=C=O)Br
Chemical ID:
4734867
Name [?]:
4-bromo-1-isocyanato-2-methyl-benzene
SMILES [?]:
Cc1cc(ccc1N=C=O)Br
InChi [?]:
InChI=1/C8H6BrNO/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3
InChi Info:
AuxInfo=1/0/N:1,5,6,3,9,2,4,7,11,8,10/rA:11nCCCCCCCNCOBr/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;d9;s4;/rC:;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C8H6BrNO
All Atoms:11
Heavy Atoms:11
Chiral Atoms:0
ZAP Information [?]
Total:7.39811
Area:326.222
Solvation:-0.757434
Coulombic:-12.7783
Bond Count [?]
All:11
Single:6
Double:5
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:212.043
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:3.96
LogP (Chemaxon):3.15

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Experimental Annotations

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Descriptor Annotations

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