2,4,6-trinitrobenzoic acid

C7H3N3O8 — CID 8518

IUPAC2,4,6-trinitrobenzoic acid
SMILESO=C(O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H3N3O8/c11-7(12)6-4(9(15)16)1-3(8(13)14)2-5(6)10(17)18/h1-2H,(H,11,12)
InChIKeyKAQBNBSMMVTKRN-UHFFFAOYSA-N
MW257.11 g/mol
LogP1.11
Rot. Bonds4

About 2,4,6-trinitrobenzoic acid

2,4,6-trinitrobenzoic acid (PubChem CID 8518) has the molecular formula C7H3N3O8 and a molecular weight of 257.11 g/mol. Its IUPAC name is 2,4,6-trinitrobenzoic acid.

Molecular Properties

Compound Name2,4,6-trinitrobenzoic acid
PubChem CID8518
Molecular FormulaC7H3N3O8
Molecular Weight257.11 g/mol
Exact Mass256.99
IUPAC Name2,4,6-trinitrobenzoic acid
SMILESO=C(O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H3N3O8/c11-7(12)6-4(9(15)16)1-3(8(13)14)2-5(6)10(17)18/h1-2H,(H,11,12)
InChIKeyKAQBNBSMMVTKRN-UHFFFAOYSA-N
XLogP1.11
TPSA166.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.11
LogP ≤ 51.11
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'}

Analyze 2,4,6-trinitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azane;2,4,6-trinitrobenzoic acid
CID 173315139
2-methyl-4,6-dinitrobenzoic acid
CID 53400679
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
4-[(2,4,6-trinitrobenzoyl)amino]benzoic acid
CID 151925186
5-nitrobenzene-1,2,3,4-tetracarboxylic acid
CID 21485314
(2-methyl-4,6-dinitrobenzoyl)carbamic acid
CID 88762705
thorium;2,4,6-trinitrophenol
CID 88723018
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
cobalt;2,4,6-trinitrophenol
CID 88826081
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
CID 87277719
CID 87277719
titanium;2,4,6-trinitrophenol
CID 175328132

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trinitrobenzoic acid?
The IUPAC name of 2,4,6-trinitrobenzoic acid (CID 8518) is 2,4,6-trinitrobenzoic acid.
What is the SMILES notation for 2,4,6-trinitrobenzoic acid?
The canonical SMILES for 2,4,6-trinitrobenzoic acid is O=C(O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2,4,6-trinitrobenzoic acid?
The InChIKey is KAQBNBSMMVTKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3N3O8/c11-7(12)6-4(9(15)16)1-3(8(13)14)2-5(6)10(17)18/h1-2H,(H,11,12).
What are the key properties of 2,4,6-trinitrobenzoic acid?
2,4,6-trinitrobenzoic acid has a molecular weight of 257.11 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trinitrobenzoic acid is sourced from PubChem (CID 8518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).