4AV
Summary
Name: | 1-(2-chloro-5-nitrophenyl)-N-methylmethanamine |
Formula: | C8 H9 Cl N2 O2 |
Formal charge: | 0 |
Formula weight: | 200.622 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 1-(2-chloro-5-nitrophenyl)-N-methylmethanamine |
OpenEye OEToolkits | 1.9.2 | 1-(2-chloranyl-5-nitro-phenyl)-N-methyl-methanamine |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Clc1ccc(cc1CNC)[N+]([O-])=O |
InChI | InChI | 1.03 | InChI=1S/C8H9ClN2O2/c1-10-5-6-4-7(11(12)13)2-3-8(6)9/h2-4,10H,5H2,1H3 |
InChIKey | InChI | 1.03 | YRTNCUPHKWUHMQ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CNCc1cc(ccc1Cl)[N+]([O-])=O |
SMILES | CACTVS | 3.385 | CNCc1cc(ccc1Cl)[N+]([O-])=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CNCc1cc(ccc1Cl)[N+](=O)[O-] |
SMILES | OpenEye OEToolkits | 1.9.2 | CNCc1cc(ccc1Cl)[N+](=O)[O-] |