Chemical ID: 7310853

c1cc(c(cc1[N+](=O)[O-])C#N)NCC2CCCCC2
Chemical ID:
7310853
Name [?]:
2-(cyclohexylmethylamino)-5-nitro-benzonitrile
SMILES [?]:
c1cc(c(cc1[N+](=O)[O-])C#N)NCC2CCCCC2
InChi [?]:
InChI=1/C14H17N3O2/c15-9-12-8-13(17(18)19)6-7-14(12)16-10-11-4-2-1-3-5-11/h6-8,11,16H,1-5,10H2
InChi Info:
AuxInfo=1/0/N:17,16,18,15,19,1,2,5,10,13,14,4,6,3,11,12,7,8,9/E:(2,3)(4,5)(18,19)/CRV:17.5/rA:19nCCCCCCN+OO-CNNCCCCCCC/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;t10;s3;s12;s13;s14;s15;s16;s17;s14s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H17N3O2
All Atoms:36
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:4.75359
Area:470.132
Solvation:-6.9997
Coulombic:-26.4683
Bond Count [?]
All:20
Single:15
Double:4
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:259.304
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.03
LogP (Chemaxon):3.29

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Descriptor Annotations

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