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.
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.
Displayed: 1 / 4
Atom labelled NIT
Physicochemical properties
Molecular propertiesMolecular weight 138.0 DaLabute accessible surface area 66.0 Å 2Heavy atoms 10Heteroatoms 4Carbon SP3 value 0.0Wildman-Crippen molar refractivity 35.9Wildman-Crippen Log P 0.4
Total mass of the molecule in Daltons
Accessible surface area according to the Labute's definition
Number of non-hydrogen atoms
Number of non-oxygen and non-carbon atoms
Fraction of C atoms that are SP3 hybridized
Wildman-Crippen molar refractivity is a common descriptor accounting for molecular size and polarizability
Octanol/Water partition coefficient predicted using Wildman-Crippen method
Conformational propertiesRotatable bonds 2
Number of single bonds, not part of a ring bound to a nonterminal heavy atom
Ring propertiesAromatic rings 1Rings 1Aliphatic rings 0Heterocycles 0Saturated rings 0Aromatic heterocycles 0Saturated heterocycles 0Aliphatic heterocycles 0Spiro atoms 0Bridgehead atoms 0
Number of aromatic rings
Number of rings
Number of aliphatic rings
Number or rings with at least two different elements
Number of saturated rings
Number of aromatic heterocyles
Number of saturated heterocyles
Number of aliphatic heterocycles
Atoms shared between rings that share exactly one atom
Number of atoms shared between rings that share at least two bonds
Surface propertiesTopological surface area 69.2
Topological surface area
Functional group propertiesHydrogen bond donors 1Hydrogen bond acceptors 3Amide bonds 0
Number of hydrogen bond donors
Number of hydrogen bond acceptors
Number of amide bonds
Stereochemical propertiesStereocenters 0
Number of atoms with four attachments different from each other
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
ChEMBL
SureChEMBL
ChEBI
CCDC
PubChem
PubChem TPHARMA
Probes And Drugs
EPA CompTox Dashboard
Mcule
ZINC
KEGG LIGAND
Rhea
HMDB
MetaboLights
NMRShiftDB
eMolecules
fdasrs
ChemicalBook