3-methanidyl-5-nitrobenzene-1,2-diol;3-methanidyl-6-nitrobenzene-1,2-diol;4-methanidyl-5-nitrobenzene-1,2-diol;5-methanidyl-3-nitrobenzene-1,2-diol;tetrakis(yttrium)

C28H24N4O16Y4-4 — CID 158899690

IUPAC3-methanidyl-5-nitrobenzene-1,2-diol;3-methanidyl-6-nitrobenzene-1,2-diol;4-methanidyl-5-nitrobenzene-1,2-diol;5-methanidyl-3-nitrobenzene-1,2-diol;tetrakis(yttrium)
SMILES[CH2-]c1cc(O)c(O)c([N+](=O)[O-])c1.[CH2-]c1cc(O)c(O)cc1[N+](=O)[O-].[CH2-]c1cc([N+](=O)[O-])cc(O)c1O.[CH2-]c1ccc([N+](=O)[O-])c(O)c1O.[Y].[Y].[Y].[Y]
InChIInChI=1S/4C7H6NO4.4Y/c1-4-2-6(9)7(10)3-5(4)8(11)12;1-4-2-5(8(11)12)3-6(9)7(4)10;1-4-2-5(8(11)12)7(10)6(9)3-4;1-4-2-3-5(8(11)12)7(10)6(4)9;;;;/h4*2-3,9-10H,1H2;;;;/q4*-1;;;;
InChIKeyCYGOXATWBQNADJ-UHFFFAOYSA-N
MW1028.14 g/mol
LogP4.74
Rot. Bonds4

About 3-methanidyl-5-nitrobenzene-1,2-diol;3-methanidyl-6-nitrobenzene-1,2-diol;4-methanidyl-5-nitrobenzene-1,2-diol;5-methanidyl-3-nitrobenzene-1,2-diol;tetrakis(yttrium)

3-methanidyl-5-nitrobenzene-1,2-diol;3-methanidyl-6-nitrobenzene-1,2-diol;4-methanidyl-5-nitrobenzene-1,2-diol;5-methanidyl-3-nitrobenzene-1,2-diol;tetrakis(yttrium) (PubChem CID 158899690) has the molecular formula C28H24N4O16Y4-4 and a molecular weight of 1028.14 g/mol. Its IUPAC name is 3-methanidyl-5-nitrobenzene-1,2-diol;3-methanidyl-6-nitrobenzene-1,2-diol;4-methanidyl-5-nitrobenzene-1,2-diol;5-methanidyl-3-nitrobenzene-1,2-diol;tetrakis(yttrium).

Molecular Properties

Compound Name3-methanidyl-5-nitrobenzene-1,2-diol;3-methanidyl-6-nitrobenzene-1,2-diol;4-methanidyl-5-nitrobenzene-1,2-diol;5-methanidyl-3-nitrobenzene-1,2-diol;tetrakis(yttrium)
PubChem CID158899690
Molecular FormulaC28H24N4O16Y4-4
Molecular Weight1028.14 g/mol
Exact Mass1027.74
IUPAC Name3-methanidyl-5-nitrobenzene-1,2-diol;3-methanidyl-6-nitrobenzene-1,2-diol;4-methanidyl-5-nitrobenzene-1,2-diol;5-methanidyl-3-nitrobenzene-1,2-diol;tetrakis(yttrium)
SMILES[CH2-]c1cc(O)c(O)c([N+](=O)[O-])c1.[CH2-]c1cc(O)c(O)cc1[N+](=O)[O-].[CH2-]c1cc([N+](=O)[O-])cc(O)c1O.[CH2-]c1ccc([N+](=O)[O-])c(O)c1O.[Y].[Y].[Y].[Y]
InChIInChI=1S/4C7H6NO4.4Y/c1-4-2-6(9)7(10)3-5(4)8(11)12;1-4-2-5(8(11)12)3-6(9)7(4)10;1-4-2-5(8(11)12)7(10)6(9)3-4;1-4-2-3-5(8(11)12)7(10)6(4)9;;;;/h4*2-3,9-10H,1H2;;;;/q4*-1;;;;
InChIKeyCYGOXATWBQNADJ-UHFFFAOYSA-N
XLogP4.74
TPSA334.40 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001028.14
LogP ≤ 54.74
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-methanidyl-5-nitrobenzene-1,2-diol;3-methanidyl-6-nitrobenzene-1,2-diol;4-methanidyl-5-nitrobenzene-1,2-diol;5-methanidyl-3-nitrobenzene-1,2-diol;tetrakis(yttrium) with MolForge

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Related Compounds

3-methanidyl-5-nitrobenzene-1,2-diol;yttrium
CID 59594855
5-nitrobenzene-1,2,3-triol
CID 19910425
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
CID 87277719
CID 87277719
titanium;2,4,6-trinitrophenol
CID 175328132
3-(2,3-dihydroxy-5-nitrophenyl)-4-nitrobenzene-1,2-diol
CID 15883459
barium(2+);hydride;2,4,6-trinitrophenol
CID 173341172
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136
4,5-dinitrobenzene-1,2,3-triol
CID 19107665

Frequently Asked Questions

What is the IUPAC name of 3-methanidyl-5-nitrobenzene-1,2-diol;3-methanidyl-6-nitrobenzene-1,2-diol;4-methanidyl-5-nitrobenzene-1,2-diol;5-methanidyl-3-nitrobenzene-1,2-diol;tetrakis(yttrium)?
The IUPAC name of 3-methanidyl-5-nitrobenzene-1,2-diol;3-methanidyl-6-nitrobenzene-1,2-diol;4-methanidyl-5-nitrobenzene-1,2-diol;5-methanidyl-3-nitrobenzene-1,2-diol;tetrakis(yttrium) (CID 158899690) is 3-methanidyl-5-nitrobenzene-1,2-diol;3-methanidyl-6-nitrobenzene-1,2-diol;4-methanidyl-5-nitrobenzene-1,2-diol;5-methanidyl-3-nitrobenzene-1,2-diol;tetrakis(yttrium).
What is the SMILES notation for 3-methanidyl-5-nitrobenzene-1,2-diol;3-methanidyl-6-nitrobenzene-1,2-diol;4-methanidyl-5-nitrobenzene-1,2-diol;5-methanidyl-3-nitrobenzene-1,2-diol;tetrakis(yttrium)?
The canonical SMILES for 3-methanidyl-5-nitrobenzene-1,2-diol;3-methanidyl-6-nitrobenzene-1,2-diol;4-methanidyl-5-nitrobenzene-1,2-diol;5-methanidyl-3-nitrobenzene-1,2-diol;tetrakis(yttrium) is [CH2-]c1cc(O)c(O)c([N+](=O)[O-])c1.[CH2-]c1cc(O)c(O)cc1[N+](=O)[O-].[CH2-]c1cc([N+](=O)[O-])cc(O)c1O.[CH2-]c1ccc([N+](=O)[O-])c(O)c1O.[Y].[Y].[Y].[Y].
What is the InChIKey of 3-methanidyl-5-nitrobenzene-1,2-diol;3-methanidyl-6-nitrobenzene-1,2-diol;4-methanidyl-5-nitrobenzene-1,2-diol;5-methanidyl-3-nitrobenzene-1,2-diol;tetrakis(yttrium)?
The InChIKey is CYGOXATWBQNADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C7H6NO4.4Y/c1-4-2-6(9)7(10)3-5(4)8(11)12;1-4-2-5(8(11)12)3-6(9)7(4)10;1-4-2-5(8(11)12)7(10)6(9)3-4;1-4-2-3-5(8(11)12)7(10)6(4)9;;;;/h4*2-3,9-10H,1H2;;;;/q4*-1;;;;.
What are the key properties of 3-methanidyl-5-nitrobenzene-1,2-diol;3-methanidyl-6-nitrobenzene-1,2-diol;4-methanidyl-5-nitrobenzene-1,2-diol;5-methanidyl-3-nitrobenzene-1,2-diol;tetrakis(yttrium)?
3-methanidyl-5-nitrobenzene-1,2-diol;3-methanidyl-6-nitrobenzene-1,2-diol;4-methanidyl-5-nitrobenzene-1,2-diol;5-methanidyl-3-nitrobenzene-1,2-diol;tetrakis(yttrium) has a molecular weight of 1028.14 g/mol, XLogP of 4.74, 4 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methanidyl-5-nitrobenzene-1,2-diol;3-methanidyl-6-nitrobenzene-1,2-diol;4-methanidyl-5-nitrobenzene-1,2-diol;5-methanidyl-3-nitrobenzene-1,2-diol;tetrakis(yttrium) is sourced from PubChem (CID 158899690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).