aluminum;tris(2-aminooxy-2-oxoacetate);titanium

C6H6AlN3O12Ti — CID 173298818

IUPACaluminum;tris(2-aminooxy-2-oxoacetate);titanium
SMILESNOC(=O)C(=O)[O-].NOC(=O)C(=O)[O-].NOC(=O)C(=O)[O-].[Al+3].[Ti]
InChIInChI=1S/3C2H3NO4.Al.Ti/c3*3-7-2(6)1(4)5;;/h3*3H2,(H,4,5);;/q;;;+3;/p-3
InChIKeyHIALEPXMCJSKGF-UHFFFAOYSA-K
MW386.97 g/mol
LogP-8.92
Rot. Bonds

About aluminum;tris(2-aminooxy-2-oxoacetate);titanium

aluminum;tris(2-aminooxy-2-oxoacetate);titanium (PubChem CID 173298818) has the molecular formula C6H6AlN3O12Ti and a molecular weight of 386.97 g/mol. Its IUPAC name is aluminum;tris(2-aminooxy-2-oxoacetate);titanium.

Molecular Properties

Compound Namealuminum;tris(2-aminooxy-2-oxoacetate);titanium
PubChem CID173298818
Molecular FormulaC6H6AlN3O12Ti
Molecular Weight386.97 g/mol
Exact Mass386.92
IUPAC Namealuminum;tris(2-aminooxy-2-oxoacetate);titanium
SMILESNOC(=O)C(=O)[O-].NOC(=O)C(=O)[O-].NOC(=O)C(=O)[O-].[Al+3].[Ti]
InChIInChI=1S/3C2H3NO4.Al.Ti/c3*3-7-2(6)1(4)5;;/h3*3H2,(H,4,5);;/q;;;+3;/p-3
InChIKeyHIALEPXMCJSKGF-UHFFFAOYSA-K
XLogP-8.92
TPSA277.35 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.97
LogP ≤ 5-8.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

calcium;amino carbonate;hydroxide
CID 155045529
boric acid;diamino oxalate
CID 174898866
potassium 2-ethoxy-2-oxoacetate
CID 23678856
dilithium;2-[2-(carboxylatoformyl)oxy-2-oxoacetyl]oxy-2-oxoacetate
CID 175143066
azanium 2-ethoxy-2-oxoacetate
CID 141289359
aluminum;calcium;oxalate
CID 172855033
CID 156695034
CID 156695034
2-oxo-2-prop-2-enoxyacetate
CID 18533281
potassium 4-aminooxy-2,3-dihydroxy-4-oxobutanoate
CID 174636110
CID 174914372
CID 174914372
potassium 2-aminooxyacetate
CID 167313621
2-O-amino 1-O-carboxy oxalate
CID 155682346

Frequently Asked Questions

What is the IUPAC name of aluminum;tris(2-aminooxy-2-oxoacetate);titanium?
The IUPAC name of aluminum;tris(2-aminooxy-2-oxoacetate);titanium (CID 173298818) is aluminum;tris(2-aminooxy-2-oxoacetate);titanium.
What is the SMILES notation for aluminum;tris(2-aminooxy-2-oxoacetate);titanium?
The canonical SMILES for aluminum;tris(2-aminooxy-2-oxoacetate);titanium is NOC(=O)C(=O)[O-].NOC(=O)C(=O)[O-].NOC(=O)C(=O)[O-].[Al+3].[Ti].
What is the InChIKey of aluminum;tris(2-aminooxy-2-oxoacetate);titanium?
The InChIKey is HIALEPXMCJSKGF-UHFFFAOYSA-K. The full InChI is InChI=1S/3C2H3NO4.Al.Ti/c3*3-7-2(6)1(4)5;;/h3*3H2,(H,4,5);;/q;;;+3;/p-3.
What are the key properties of aluminum;tris(2-aminooxy-2-oxoacetate);titanium?
aluminum;tris(2-aminooxy-2-oxoacetate);titanium has a molecular weight of 386.97 g/mol, XLogP of -8.92, 0 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;tris(2-aminooxy-2-oxoacetate);titanium is sourced from PubChem (CID 173298818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).