Structure & Deep Data of NITROBENZENE (C6H5NO2)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The NITROBENZENE molecule contains a total of 14 bond(s). There are 9 non-H bond(s), 8 multiple bond(s), 1 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), and 1 nitro group(s) (aromatic). Images of the chemical structure of NITROBENZENE are given below:

The 2D chemical structure image of NITROBENZENE is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of NITROBENZENE are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.

The 3D chemical structure image of NITROBENZENE is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of NITROBENZENE. Download structure data file (SDF/MOL) file of this compound.

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Additional Information for Identifying NITROBENZENE Molecule

• SMILES (Simplified Molecular-Input Line-Entry System) string of NITROBENZENE

  The SMILES string of NITROBENZENE is [O-][N+](=O)c1ccccc1, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the NITROBENZENE.

• Structure Data File (SDF/MOL File) of NITROBENZENE

  The structure data file (SDF/MOL File) of NITROBENZENE is available for download in the SDF page of NITROBENZENE, which provides the information about the atoms, bonds, connectivity and coordinates of NITROBENZENE. The NITROBENZENE structure data file can be imported to most of the cheminformatics software systems and applications.

• Chemical formula of NITROBENZENE

  The molecular formula of NITROBENZENE is available in chemical formula page of NITROBENZENE, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• Molecular weight of NITROBENZENE

  The molecular weight of NITROBENZENE is available in molecular weight page of NITROBENZENE, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.

• Other names (synonyms) or registry numbers of NITROBENZENE

  The NITROBENZENE compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of NITROBENZENE including the various registry numbers, if available:

  • p-Nitrophenyl
  • nitro-Benzene
  • p-Nitrobenzene
  • RCRA waste number U169
  • RCRA waste no. U169
  • Nitrobenzene [UN1662] [Poison]
  • Nitrobenzen [Polish]
  • Nitrobenzeen [Dutch]
  • Mononitrobenzene
  • EPA Pesticide Chemical Code 056501

  • Caswell No. 600
  • NBZ
  • BENZENE,NITRO
  • Oil of Myrbane
  • Oil of Mirbane
  • Nitrobenzol, liquid
  • Nitrobenzen
  • Nitrobenzeen
  • Mirbane oil
  • Essence of Myrbane

  • Essence of Mirbane
  • Benzene, nitro-
  • p-Nitrophenyl radical
  • Nitrobenzol
  • 26969-40-4
  • 98-95-3
  • dihydroxy-phenyl-amine
  • N-oxido-N-phenyl-hydroxylamine
  • N,N-dihydroxyaniline
  • N-oxido-N-phenylhydroxylamine

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NITROBENZENE Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of NITROBENZENE?
C6H5NO2
How many atoms and what are the elements included the NITROBENZENE molecule?
14 atom(s) - 5 Hydrogen atom(s), 6 Carbon atom(s), 1 Nitrogen atom(s), and 2 Oxygen atom(s)
How many chemical bonds and what kind of bonds are included the NITROBENZENE structure?
14 bond(s) - 9 non-H bond(s), 8 multiple bond(s), 1 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), and 1 nitro group(s) (aromatic)
What’s the NITROBENZENE’s molecular weight?
123.1094 g/mol
What’s the SMILES code of NITROBENZENE?
[O-][N+](=O)c1ccccc1
What’s the InChI string of NITROBENZENE?
InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H
What’s the InChIKey code of NITROBENZENE?
LQNUZADURLCDLV-UHFFFAOYSA-N

16492 The contents of this page can freely be shared if cited as follows:
Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).