azanium 2-butan-2-yl-4,6-dinitrophenolate

C10H15N3O5 — CID 22851

IUPACazanium 2-butan-2-yl-4,6-dinitrophenolate
SMILESCCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-].[NH4+]
InChIInChI=1S/C10H12N2O5.H3N/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17;/h4-6,13H,3H2,1-2H3;1H3
InChIKeyRVSKHYSPNBOJDL-UHFFFAOYSA-N
MW257.25 g/mol
LogP2.47
Rot. Bonds4

About azanium 2-butan-2-yl-4,6-dinitrophenolate

azanium 2-butan-2-yl-4,6-dinitrophenolate (PubChem CID 22851) has the molecular formula C10H15N3O5 and a molecular weight of 257.25 g/mol. Its IUPAC name is azanium 2-butan-2-yl-4,6-dinitrophenolate.

Molecular Properties

Compound Nameazanium 2-butan-2-yl-4,6-dinitrophenolate
PubChem CID22851
Molecular FormulaC10H15N3O5
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Nameazanium 2-butan-2-yl-4,6-dinitrophenolate
SMILESCCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-].[NH4+]
InChIInChI=1S/C10H12N2O5.H3N/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17;/h4-6,13H,3H2,1-2H3;1H3
InChIKeyRVSKHYSPNBOJDL-UHFFFAOYSA-N
XLogP2.47
TPSA145.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of azanium 2-butan-2-yl-4,6-dinitrophenolate?
The IUPAC name of azanium 2-butan-2-yl-4,6-dinitrophenolate (CID 22851) is azanium 2-butan-2-yl-4,6-dinitrophenolate.
What is the SMILES notation for azanium 2-butan-2-yl-4,6-dinitrophenolate?
The canonical SMILES for azanium 2-butan-2-yl-4,6-dinitrophenolate is CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-].[NH4+].
What is the InChIKey of azanium 2-butan-2-yl-4,6-dinitrophenolate?
The InChIKey is RVSKHYSPNBOJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5.H3N/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17;/h4-6,13H,3H2,1-2H3;1H3.
What are the key properties of azanium 2-butan-2-yl-4,6-dinitrophenolate?
azanium 2-butan-2-yl-4,6-dinitrophenolate has a molecular weight of 257.25 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2-butan-2-yl-4,6-dinitrophenolate is sourced from PubChem (CID 22851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).