A1AJ4
Summary
Name: | [(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-1,3-benzimidazol-2-yl]acetonitrile |
Formula: | C9 H13 N3 |
Formal charge: | 0 |
Formula weight: | 163.22 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | [(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-1,3-benzimidazol-2-yl]acetonitrile |
OpenEye OEToolkits | 2.0.7 | 2-[(3~{a}~{S},7~{a}~{R})-3~{a},4,5,6,7,7~{a}-hexahydro-1~{H}-benzimidazol-2-yl]ethanenitrile |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | N#CCC1=NC2CCCCC2N1 |
InChI | InChI | 1.06 | InChI=1S/C9H13N3/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h7-8H,1-5H2,(H,11,12)/t7-,8-/m0/s1 |
InChIKey | InChI | 1.06 | MTYFPGDPOCYMJB-YUMQZZPRSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | N#CCC1=N[C@H]2CCCC[C@H]2N1 |
SMILES | CACTVS | 3.385 | N#CCC1=N[CH]2CCCC[CH]2N1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1CC[C@H]2[C@@H](C1)NC(=N2)CC#N |
SMILES | OpenEye OEToolkits | 2.0.7 | C1CCC2C(C1)NC(=N2)CC#N |