azanium 2,4,6-trinitrophenolate

C6H6N4O7 — CID 8577

IUPACazanium 2,4,6-trinitrophenolate
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.[NH4+]
InChIInChI=1S/C6H3N3O7.H3N/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;/h1-2,10H;1H3
InChIKeyPADMMUFPGNGRGI-UHFFFAOYSA-N
MW246.14 g/mol
LogP0.86
Rot. Bonds3

About azanium 2,4,6-trinitrophenolate

azanium 2,4,6-trinitrophenolate (PubChem CID 8577) has the molecular formula C6H6N4O7 and a molecular weight of 246.14 g/mol. Its IUPAC name is azanium 2,4,6-trinitrophenolate.

Molecular Properties

Compound Nameazanium 2,4,6-trinitrophenolate
PubChem CID8577
Molecular FormulaC6H6N4O7
Molecular Weight246.14 g/mol
Exact Mass246.02
IUPAC Nameazanium 2,4,6-trinitrophenolate
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.[NH4+]
InChIInChI=1S/C6H3N3O7.H3N/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;/h1-2,10H;1H3
InChIKeyPADMMUFPGNGRGI-UHFFFAOYSA-N
XLogP0.86
TPSA188.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.14
LogP ≤ 50.86
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

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
2,4-Dinitroanisole
CID 8385
p-nitrophenol sodium salt
CID 13214
Lead styphnate
CID 61789
2,4,6-Trinitroanisole
CID 11817
Sodium 2-nitrophenolate
CID 69985
Sodium 2,4-dinitrophenolate
CID 70533

Frequently Asked Questions

What is the IUPAC name of azanium 2,4,6-trinitrophenolate?
The IUPAC name of azanium 2,4,6-trinitrophenolate (CID 8577) is azanium 2,4,6-trinitrophenolate.
What is the SMILES notation for azanium 2,4,6-trinitrophenolate?
The canonical SMILES for azanium 2,4,6-trinitrophenolate is O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.[NH4+].
What is the InChIKey of azanium 2,4,6-trinitrophenolate?
The InChIKey is PADMMUFPGNGRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O7.H3N/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;/h1-2,10H;1H3.
What are the key properties of azanium 2,4,6-trinitrophenolate?
azanium 2,4,6-trinitrophenolate has a molecular weight of 246.14 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2,4,6-trinitrophenolate is sourced from PubChem (CID 8577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).