2,4,6-trinitrophenol

C6H3N3O7 — CID 6954

💊View drug profile → trinitrophenol
IUPAC2,4,6-trinitrophenol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H
InChIKeyOXNIZHLAWKMVMX-UHFFFAOYSA-N
MW229.10 g/mol
LogP1.12
Rot. Bonds3

About 2,4,6-trinitrophenol

2,4,6-trinitrophenol (PubChem CID 6954) has the molecular formula C6H3N3O7 and a molecular weight of 229.10 g/mol. Its IUPAC name is 2,4,6-trinitrophenol.

Molecular Properties

Compound Name2,4,6-trinitrophenol
PubChem CID6954
Molecular FormulaC6H3N3O7
Molecular Weight229.10 g/mol
Exact Mass229.00
IUPAC Name2,4,6-trinitrophenol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H
InChIKeyOXNIZHLAWKMVMX-UHFFFAOYSA-N
XLogP1.12
TPSA149.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.10
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-Nitrophenol
CID 980
2,4-Dinitrophenol
CID 1493
2-Methyl-4,6-dinitrophenol
CID 10800
2-Amino-4-Nitrophenol
CID 3613389
Picramic Acid
CID 4921319
Roxarsone
CID 5104
4-Amino-2-Nitrophenol
CID 3417419
3,5-Dinitrocatechol
CID 3870203
2,6-Dinitrophenol
CID 11312
2-Nitrophenol
CID 6947
2,6-Dinitro-p-cresol
CID 11872
Lead styphnate
CID 61789

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trinitrophenol?
The IUPAC name of 2,4,6-trinitrophenol (CID 6954) is 2,4,6-trinitrophenol.
What is the SMILES notation for 2,4,6-trinitrophenol?
The canonical SMILES for 2,4,6-trinitrophenol is O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2,4,6-trinitrophenol?
The InChIKey is OXNIZHLAWKMVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H.
What are the key properties of 2,4,6-trinitrophenol?
2,4,6-trinitrophenol has a molecular weight of 229.10 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trinitrophenol is sourced from PubChem (CID 6954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).