2-(4-hydroxy-3,5-dinitroanilino)ethane-1,1-diol

C8H9N3O7 — CID 19042665

IUPAC2-(4-hydroxy-3,5-dinitroanilino)ethane-1,1-diol
SMILESO=[N+]([O-])c1cc(NCC(O)O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C8H9N3O7/c12-7(13)3-9-4-1-5(10(15)16)8(14)6(2-4)11(17)18/h1-2,7,9,12-14H,3H2
InChIKeyHGURCVBELYEBBL-UHFFFAOYSA-N
MW259.17 g/mol
LogP-0.07
Rot. Bonds5

About 2-(4-hydroxy-3,5-dinitroanilino)ethane-1,1-diol

2-(4-hydroxy-3,5-dinitroanilino)ethane-1,1-diol (PubChem CID 19042665) has the molecular formula C8H9N3O7 and a molecular weight of 259.17 g/mol. Its IUPAC name is 2-(4-hydroxy-3,5-dinitroanilino)ethane-1,1-diol.

Molecular Properties

Compound Name2-(4-hydroxy-3,5-dinitroanilino)ethane-1,1-diol
PubChem CID19042665
Molecular FormulaC8H9N3O7
Molecular Weight259.17 g/mol
Exact Mass259.04
IUPAC Name2-(4-hydroxy-3,5-dinitroanilino)ethane-1,1-diol
SMILESO=[N+]([O-])c1cc(NCC(O)O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C8H9N3O7/c12-7(13)3-9-4-1-5(10(15)16)8(14)6(2-4)11(17)18/h1-2,7,9,12-14H,3H2
InChIKeyHGURCVBELYEBBL-UHFFFAOYSA-N
XLogP-0.07
TPSA159.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.17
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(2,3-dihydroxypropylamino)-2-hydroxy-3-nitrobenzoic acid
CID 168596370
4-(methylamino)-2,6-dinitrophenol
CID 5483985
1-chloro-3-(4-methyl-3,5-dinitroanilino)propan-2-ol
CID 168638095
3-(4-methyl-3-nitroanilino)propane-1,2-diol
CID 66176067
titanium;2,4,6-trinitrophenol
CID 175328132
CID 87277719
CID 87277719
cobalt;2,4,6-trinitrophenol
CID 88826081
thorium;2,4,6-trinitrophenol
CID 88723018
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136
barium(2+);hydride;2,4,6-trinitrophenol
CID 173341172

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3,5-dinitroanilino)ethane-1,1-diol?
The IUPAC name of 2-(4-hydroxy-3,5-dinitroanilino)ethane-1,1-diol (CID 19042665) is 2-(4-hydroxy-3,5-dinitroanilino)ethane-1,1-diol.
What is the SMILES notation for 2-(4-hydroxy-3,5-dinitroanilino)ethane-1,1-diol?
The canonical SMILES for 2-(4-hydroxy-3,5-dinitroanilino)ethane-1,1-diol is O=[N+]([O-])c1cc(NCC(O)O)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-(4-hydroxy-3,5-dinitroanilino)ethane-1,1-diol?
The InChIKey is HGURCVBELYEBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O7/c12-7(13)3-9-4-1-5(10(15)16)8(14)6(2-4)11(17)18/h1-2,7,9,12-14H,3H2.
What are the key properties of 2-(4-hydroxy-3,5-dinitroanilino)ethane-1,1-diol?
2-(4-hydroxy-3,5-dinitroanilino)ethane-1,1-diol has a molecular weight of 259.17 g/mol, XLogP of -0.07, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3,5-dinitroanilino)ethane-1,1-diol is sourced from PubChem (CID 19042665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).