NIT

4-NITROANILINE

Description

Synonyms
PARANITROANILINE
Formula
C6 H6 N2 O2
IUPAC InChI
InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2
IUPAC InChIKey
TYMLOMAKGOJONV-UHFFFAOYSA-N
SMILES
c1cc(ccc1N)[N+](=O)[O-]
Source OpenEye
Is part of
First observed in

Overall view, and highlighted
scaffolds and fragments 

This image gallery displays several views of the ligand structure:

  • Basic Structural Representation: Shows the overall structure of the ligand.
  • Detailed Structural Representation: Highlights individual atoms within the ligand.
  • Murcko Scaffold: Presents the scaffold of the ligand highlighted in yellow.
  • Highlighted Fragments: Displays various ligand fragments, highlighted in yellow.

Physicochemical properties

Molecular properties
Molecular weight
Total mass of the molecule in Daltons
138.0 Da
Labute accessible surface area
Accessible surface area according to the Labute's definition
66.0 Å 2
Heavy atoms
Number of non-hydrogen atoms
10
Heteroatoms
Number of non-oxygen and non-carbon atoms
4
Carbon SP3 value
Fraction of C atoms that are SP3 hybridized
0.0
Wildman-Crippen molar refractivity
Wildman-Crippen molar refractivity is a common descriptor accounting for molecular size and polarizability
35.9
Wildman-Crippen Log P
Octanol/Water partition coefficient predicted using Wildman-Crippen method
0.4
Conformational properties
Rotatable bonds
Number of single bonds, not part of a ring bound to a nonterminal heavy atom
2
Ring properties
Aromatic rings
Number of aromatic rings
1
Rings
Number of rings
1
Aliphatic rings
Number of aliphatic rings
0
Heterocycles
Number or rings with at least two different elements
0
Saturated rings
Number of saturated rings
0
Aromatic heterocycles
Number of aromatic heterocyles
0
Saturated heterocycles
Number of saturated heterocyles
0
Aliphatic heterocycles
Number of aliphatic heterocycles
0
Spiro atoms
Atoms shared between rings that share exactly one atom
0
Bridgehead atoms
Number of atoms shared between rings that share at least two bonds
0
Surface properties
Topological surface area
Topological surface area
69.2
Functional group properties
Hydrogen bond donors
Number of hydrogen bond donors
1
Hydrogen bond acceptors
Number of hydrogen bond acceptors
3
Amide bonds
Number of amide bonds
0
Stereochemical properties
Stereocenters
Number of atoms with four attachments different from each other
0

Bound structures

Found as a part of a polymer in 13 PDB structures. See detailed list here.

Found as a bound ligand in 0 distinct proteins and 0 PDB Structures. Group data by:

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Ligand-specific databases