2,4,6-trinitrobenzene-1,3-diol

C12H6N6O16 — CID 20534541

IUPAC2,4,6-trinitrobenzene-1,3-diol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O
InChIInChI=1S/2C6H3N3O8/c2*10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17/h2*1,10-11H
InChIKeyFFWARVTURFJLRE-UHFFFAOYSA-N
MW490.21 g/mol
LogP1.64
Rot. Bonds6

About 2,4,6-trinitrobenzene-1,3-diol

2,4,6-trinitrobenzene-1,3-diol (PubChem CID 20534541) has the molecular formula C12H6N6O16 and a molecular weight of 490.21 g/mol. Its IUPAC name is 2,4,6-trinitrobenzene-1,3-diol.

Molecular Properties

Compound Name2,4,6-trinitrobenzene-1,3-diol
PubChem CID20534541
Molecular FormulaC12H6N6O16
Molecular Weight490.21 g/mol
Exact Mass489.98
IUPAC Name2,4,6-trinitrobenzene-1,3-diol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O
InChIInChI=1S/2C6H3N3O8/c2*10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17/h2*1,10-11H
InChIKeyFFWARVTURFJLRE-UHFFFAOYSA-N
XLogP1.64
TPSA339.76 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.21
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

λ2-plumbane;2,4,6-trinitrobenzene-1,3-diol
CID 173370701
2,4,6-trinitro-3-(2,4,6-trinitrophenyl)phenol
CID 14927164
2-bromo-4,6-dinitrobenzene-1,3-diol
CID 18958398
2,4,6-trinitro-3-(2-nitrophenyl)phenol
CID 22345898
4-[(2-hydroxyphenyl)diazenyl]-2,6-dinitrobenzene-1,3-diol
CID 136827509
CID 158436799
CID 158436799
4,5-dinitrobenzene-1,2,3-triol
CID 19107665
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

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trinitrobenzene-1,3-diol?
The IUPAC name of 2,4,6-trinitrobenzene-1,3-diol (CID 20534541) is 2,4,6-trinitrobenzene-1,3-diol.
What is the SMILES notation for 2,4,6-trinitrobenzene-1,3-diol?
The canonical SMILES for 2,4,6-trinitrobenzene-1,3-diol is O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O.
What is the InChIKey of 2,4,6-trinitrobenzene-1,3-diol?
The InChIKey is FFWARVTURFJLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H3N3O8/c2*10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17/h2*1,10-11H.
What are the key properties of 2,4,6-trinitrobenzene-1,3-diol?
2,4,6-trinitrobenzene-1,3-diol has a molecular weight of 490.21 g/mol, XLogP of 1.64, 6 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trinitrobenzene-1,3-diol is sourced from PubChem (CID 20534541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).