Np mrd loader

Record Information
Version2.0
Created at2024-09-11 23:03:34 UTC
Updated at2024-09-11 23:03:34 UTC
NP-MRD IDNP0339688
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-hydroxylamino-4,6-dinitrotoluene-O-glucoside
Description2-Hydroxylamino-4,6-dinitrotoluene-O-glucoside belongs to the class of organic compounds known as dinitrotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and exactly two nitro groups. Based on a literature review very few articles have been published on 2-hydroxylamino-4,6-dinitrotoluene-O-glucoside.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC13H17N3O10
Average Mass375.2900 Da
Monoisotopic Mass375.09139 Da
IUPAC Name2-(hydroxymethyl)-6-{[(2-methyl-3,5-dinitrophenyl)amino]oxy}oxane-3,4,5-triol
Traditional Name2-(hydroxymethyl)-6-{[(2-methyl-3,5-dinitrophenyl)amino]oxy}oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
CC1=C(C=C(C=C1NOC1OC(CO)C(O)C(O)C1O)[N+]([O-])=O)[N+]([O-])=O
InChI Identifier
InChI=1/C13H17N3O10/c1-5-7(2-6(15(21)22)3-8(5)16(23)24)14-26-13-12(20)11(19)10(18)9(4-17)25-13/h2-3,9-14,17-20H,4H2,1H3
InChI KeyFDHKZWGRIMCNIS-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as dinitrotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and exactly two nitro groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassToluenes
Direct ParentDinitrotoluenes
Alternative Parents
Substituents
  • Dinitrotoluene
  • Nitrobenzene
  • N-phenylhydroxylamine
  • 1-hydroxylamino, 4-unsubstituted benzenoid
  • 1-hydroxylamino, 2-unsubstituted benzenoid
  • Nitroaromatic compound
  • Monosaccharide
  • Oxane
  • C-nitro compound
  • Secondary alcohol
  • Organic nitro compound
  • N-organohydroxylamine
  • Oxacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Polyol
  • Organic oxoazanium
  • Alcohol
  • Primary alcohol
  • Organic zwitterion
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.16ChemAxon
pKa (Strongest Acidic)10.97ChemAxon
pKa (Strongest Basic)1.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area197.69 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity82.87 m³·mol⁻¹ChemAxon
Polarizability33.81 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available