Chemical ID: 4683778

c1ccc2c(c1)nn(n2)CC#N
Chemical ID:
4683778
Name [?]:
2-benzotriazol-2-ylacetonitrile
SMILES [?]:
c1ccc2c(c1)nn(n2)CC#N
InChi [?]:
InChI=1/C8H6N4/c9-5-6-12-10-7-3-1-2-4-8(7)11-12/h1-4H,6H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,11,10,5,4,12,7,9,8/E:(1,2)(3,4)(7,8)(10,11)/rA:12nCCCCCCNNNCCN/rB:s1;d2;s3;s4;d1s5;d5;s7;d4s8;s8;s10;t11;/rC:;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C8H6N4
All Atoms:12
Heavy Atoms:12
Chiral Atoms:0
ZAP Information [?]
Total:6.02159
Area:326.033
Solvation:-2.12923
Coulombic:-7.95221
Bond Count [?]
All:13
Single:8
Double:4
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:158.16
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:2.12
LogP (Chemaxon):1.35

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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