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

C6H3N3O8 — CID 6721

IUPAC2,4,6-trinitrobenzene-1,3-diol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O
InChIInChI=1S/C6H3N3O8/c10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17/h1,10-11H
InChIKeyIXHMHWIBCIYOAZ-UHFFFAOYSA-N
MW245.10 g/mol
LogP0.82
Rot. Bonds3

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

2,4,6-trinitrobenzene-1,3-diol (PubChem CID 6721) has the molecular formula C6H3N3O8 and a molecular weight of 245.10 g/mol. Its IUPAC name is 2,4,6-trinitrobenzene-1,3-diol.

Molecular Properties

Compound Name2,4,6-trinitrobenzene-1,3-diol
PubChem CID6721
Molecular FormulaC6H3N3O8
Molecular Weight245.10 g/mol
Exact Mass244.99
IUPAC Name2,4,6-trinitrobenzene-1,3-diol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O
InChIInChI=1S/C6H3N3O8/c10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17/h1,10-11H
InChIKeyIXHMHWIBCIYOAZ-UHFFFAOYSA-N
XLogP0.82
TPSA169.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.10
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2,4-Dinitrophenol
CID 1493
Picric Acid
CID 6954
2-Amino-4-Nitrophenol
CID 3613389
Picramic Acid
CID 4921319
4-Amino-2-Nitrophenol
CID 3417419
2,6-Dinitrophenol
CID 11312
Magneson
CID 6320
Lead styphnate
CID 61789
2-Nitroresorcinol
CID 11760
2,4-Dinitroresorcinol
CID 10613
Barium styphnate
CID 85116
4-(2-(3-Nitrophenyl)diazenyl)-1,3-benzenediol
CID 221121

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 6721) 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.
What is the InChIKey of 2,4,6-trinitrobenzene-1,3-diol?
The InChIKey is IXHMHWIBCIYOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O8/c10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17/h1,10-11H.
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 245.10 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trinitrobenzene-1,3-diol is sourced from PubChem (CID 6721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).