NBZ

NITROBENZENE

Created:	1999-07-08
Last modified:	2011-06-04

Find Related PDB Entry
5 entries where NBZ is found as a standalone ligand1 entries where NBZ is covalently linked to polymer or other heterogen groups

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	14
Chiral Atom Count	0
Bond Count	14
Aromatic Bond Count	6

2D diagram of NBZ

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	NITROBENZENE
Systematic Name (OpenEye OEToolkits)	nitrobenzene
Formula	C₆ H₅ N O₂
Molecular Weight	123.109
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-][N+](=O)c1ccccc1
SMILES	CACTVS	3.341	[O-][N+](=O)c1ccccc1
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)[N+](=O)[O-]
Canonical SMILES	CACTVS	3.341	[O-][N+](=O)c1ccccc1
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)[N+](=O)[O-]
InChI	InChI	1.03	InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H
InChIKey	InChI	1.03	LQNUZADURLCDLV-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	7416
ChEMBL	CHEMBL15750
ChEBI	CHEBI:27798
CCDC/CSD	FUXKUF, HIYBUN, HIYBOH, GAJBOK, GERJOC, ANULIF, EWEZAI, HIYRAJ, FUXCAE, ECOPIV, GAJCAX, BOXJII, HUNQUC01, DIXXEO, BABBEM, BABFIV, BABBUC, ECOPUH01, CIXCAO, CUPXUI, CEBPAA10, FILDIO, JAVNAV, BUZTEV, IDUPOM, HIMJET, JIVPIN, GAMWAT, JESREF, COQNEB, ECOPUH, IDUPEC, CEZTUX, HIDSEU, JEMDIO, IWIYIY, DUYFUB, FOBWAX, CICRAJ, CUSKAF, HIDTEV, GAJBIE, JUHWUG, AHUQEZ, ABOMUZ, EKIRIC, AKOQUP, ABUQUN02, ABURAU01

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.