2,4,6-trinitro-3-(2,4,6-trinitrophenyl)phenol

C12H4N6O13 — CID 14927164

IUPAC2,4,6-trinitro-3-(2,4,6-trinitrophenyl)phenol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(-c2c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C12H4N6O13/c19-12-8(17(28)29)3-7(16(26)27)10(11(12)18(30)31)9-5(14(22)23)1-4(13(20)21)2-6(9)15(24)25/h1-3,19H
InChIKeyLSYTUIXMGBCHQG-UHFFFAOYSA-N
MW440.19 g/mol
LogP2.51
Rot. Bonds7

About 2,4,6-trinitro-3-(2,4,6-trinitrophenyl)phenol

2,4,6-trinitro-3-(2,4,6-trinitrophenyl)phenol (PubChem CID 14927164) has the molecular formula C12H4N6O13 and a molecular weight of 440.19 g/mol. Its IUPAC name is 2,4,6-trinitro-3-(2,4,6-trinitrophenyl)phenol.

Molecular Properties

Compound Name2,4,6-trinitro-3-(2,4,6-trinitrophenyl)phenol
PubChem CID14927164
Molecular FormulaC12H4N6O13
Molecular Weight440.19 g/mol
Exact Mass439.98
IUPAC Name2,4,6-trinitro-3-(2,4,6-trinitrophenyl)phenol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(-c2c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C12H4N6O13/c19-12-8(17(28)29)3-7(16(26)27)10(11(12)18(30)31)9-5(14(22)23)1-4(13(20)21)2-6(9)15(24)25/h1-3,19H
InChIKeyLSYTUIXMGBCHQG-UHFFFAOYSA-N
XLogP2.51
TPSA279.07 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.19
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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

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thorium;2,4,6-trinitrophenol
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manganese;bis(2,4,6-trinitrophenol)
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titanium;tetrakis(2,4,6-trinitrophenol)
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CID 87277719
CID 87277719
titanium;2,4,6-trinitrophenol
CID 175328132
barium(2+);hydride;2,4,6-trinitrophenol
CID 173341172
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136
2,4,6-trinitro-3-(2-nitrophenyl)phenol
CID 22345898
CID 45157719
CID 45157719

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trinitro-3-(2,4,6-trinitrophenyl)phenol?
The IUPAC name of 2,4,6-trinitro-3-(2,4,6-trinitrophenyl)phenol (CID 14927164) is 2,4,6-trinitro-3-(2,4,6-trinitrophenyl)phenol.
What is the SMILES notation for 2,4,6-trinitro-3-(2,4,6-trinitrophenyl)phenol?
The canonical SMILES for 2,4,6-trinitro-3-(2,4,6-trinitrophenyl)phenol is O=[N+]([O-])c1cc([N+](=O)[O-])c(-c2c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 2,4,6-trinitro-3-(2,4,6-trinitrophenyl)phenol?
The InChIKey is LSYTUIXMGBCHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4N6O13/c19-12-8(17(28)29)3-7(16(26)27)10(11(12)18(30)31)9-5(14(22)23)1-4(13(20)21)2-6(9)15(24)25/h1-3,19H.
What are the key properties of 2,4,6-trinitro-3-(2,4,6-trinitrophenyl)phenol?
2,4,6-trinitro-3-(2,4,6-trinitrophenyl)phenol has a molecular weight of 440.19 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trinitro-3-(2,4,6-trinitrophenyl)phenol is sourced from PubChem (CID 14927164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).