azane;2,4,6-trinitrobenzoic acid

C7H6N4O8 — CID 173315139

IUPACazane;2,4,6-trinitrobenzoic acid
SMILESN.O=C(O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H3N3O8.H3N/c11-7(12)6-4(9(15)16)1-3(8(13)14)2-5(6)10(17)18;/h1-2H,(H,11,12);1H3
InChIKeyJUAOCJDQSDVBGK-UHFFFAOYSA-N
MW274.15 g/mol
LogP1.27
Rot. Bonds4

About azane;2,4,6-trinitrobenzoic acid

azane;2,4,6-trinitrobenzoic acid (PubChem CID 173315139) has the molecular formula C7H6N4O8 and a molecular weight of 274.15 g/mol. Its IUPAC name is azane;2,4,6-trinitrobenzoic acid.

Molecular Properties

Compound Nameazane;2,4,6-trinitrobenzoic acid
PubChem CID173315139
Molecular FormulaC7H6N4O8
Molecular Weight274.15 g/mol
Exact Mass274.02
IUPAC Nameazane;2,4,6-trinitrobenzoic acid
SMILESN.O=C(O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H3N3O8.H3N/c11-7(12)6-4(9(15)16)1-3(8(13)14)2-5(6)10(17)18;/h1-2H,(H,11,12);1H3
InChIKeyJUAOCJDQSDVBGK-UHFFFAOYSA-N
XLogP1.27
TPSA201.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 51.27
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

2,4,6-trinitrobenzoic acid
CID 8518
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
2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline
CID 8576
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
titanium;2,4,6-trinitrophenol
CID 175328132

Frequently Asked Questions

What is the IUPAC name of azane;2,4,6-trinitrobenzoic acid?
The IUPAC name of azane;2,4,6-trinitrobenzoic acid (CID 173315139) is azane;2,4,6-trinitrobenzoic acid.
What is the SMILES notation for azane;2,4,6-trinitrobenzoic acid?
The canonical SMILES for azane;2,4,6-trinitrobenzoic acid is N.O=C(O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of azane;2,4,6-trinitrobenzoic acid?
The InChIKey is JUAOCJDQSDVBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3N3O8.H3N/c11-7(12)6-4(9(15)16)1-3(8(13)14)2-5(6)10(17)18;/h1-2H,(H,11,12);1H3.
What are the key properties of azane;2,4,6-trinitrobenzoic acid?
azane;2,4,6-trinitrobenzoic acid has a molecular weight of 274.15 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2,4,6-trinitrobenzoic acid is sourced from PubChem (CID 173315139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).