Chemical ID: 4257417

C1C2CC3CC1CC(C2)(C3)CC#N
Chemical ID:
4257417
Name [?]:
2-(1-adamantyl)acetonitrile
SMILES [?]:
C1C2CC3CC1CC(C2)(C3)CC#N
InChi [?]:
InChI=1/C12H17N/c13-2-1-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,1,3-8H2
InChi Info:
AuxInfo=1/0/N:11,12,1,3,5,9,7,10,2,6,4,8,13/E:(3,4,5)(6,7,8)(9,10,11)/rA:13nCCCCCCCCCCCCN/rB:s1;s2;s3;s4;s1s5;s6;s7;s2s8;s4s8;s8;s11;t12;/rC:;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H17N
All Atoms:13
Heavy Atoms:13
Chiral Atoms:0
ZAP Information [?]
Total:7.10326
Area:322.797
Solvation:-0.966673
Coulombic:-3.72684
Bond Count [?]
All:15
Single:14
Double:0
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:175.27
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:4.18
LogP (Chemaxon):2.63

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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