tetrakis(2-aminooxycarbonylbenzoate);zirconium(4+)

C32H24N4O16Zr — CID 175454491

IUPACtetrakis(2-aminooxycarbonylbenzoate);zirconium(4+)
SMILESNOC(=O)c1ccccc1C(=O)[O-].NOC(=O)c1ccccc1C(=O)[O-].NOC(=O)c1ccccc1C(=O)[O-].NOC(=O)c1ccccc1C(=O)[O-].[Zr+4]
InChIInChI=1S/4C8H7NO4.Zr/c4*9-13-8(12)6-4-2-1-3-5(6)7(10)11;/h4*1-4H,9H2,(H,10,11);/q;;;;+4/p-4
InChIKeyIVWYMZAPBQLPON-UHFFFAOYSA-J
MW811.78 g/mol
LogP-3.68
Rot. Bonds8

About tetrakis(2-aminooxycarbonylbenzoate);zirconium(4+)

tetrakis(2-aminooxycarbonylbenzoate);zirconium(4+) (PubChem CID 175454491) has the molecular formula C32H24N4O16Zr and a molecular weight of 811.78 g/mol. Its IUPAC name is tetrakis(2-aminooxycarbonylbenzoate);zirconium(4+).

Molecular Properties

Compound Nametetrakis(2-aminooxycarbonylbenzoate);zirconium(4+)
PubChem CID175454491
Molecular FormulaC32H24N4O16Zr
Molecular Weight811.78 g/mol
Exact Mass810.02
IUPAC Nametetrakis(2-aminooxycarbonylbenzoate);zirconium(4+)
SMILESNOC(=O)c1ccccc1C(=O)[O-].NOC(=O)c1ccccc1C(=O)[O-].NOC(=O)c1ccccc1C(=O)[O-].NOC(=O)c1ccccc1C(=O)[O-].[Zr+4]
InChIInChI=1S/4C8H7NO4.Zr/c4*9-13-8(12)6-4-2-1-3-5(6)7(10)11;/h4*1-4H,9H2,(H,10,11);/q;;;;+4/p-4
InChIKeyIVWYMZAPBQLPON-UHFFFAOYSA-J
XLogP-3.68
TPSA369.80 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.78
LogP ≤ 5-3.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Related Compounds

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trimagnesium;phthalate
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lead(2+) dihydride;phthalate
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nickel(2+);phthalate
CID 15798393
amino 2-hydroxybenzoate
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dibismuth;phthalate;urea
CID 161346860
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bis(lead(2+));phthalate;dihydroxide
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Frequently Asked Questions

What is the IUPAC name of tetrakis(2-aminooxycarbonylbenzoate);zirconium(4+)?
The IUPAC name of tetrakis(2-aminooxycarbonylbenzoate);zirconium(4+) (CID 175454491) is tetrakis(2-aminooxycarbonylbenzoate);zirconium(4+).
What is the SMILES notation for tetrakis(2-aminooxycarbonylbenzoate);zirconium(4+)?
The canonical SMILES for tetrakis(2-aminooxycarbonylbenzoate);zirconium(4+) is NOC(=O)c1ccccc1C(=O)[O-].NOC(=O)c1ccccc1C(=O)[O-].NOC(=O)c1ccccc1C(=O)[O-].NOC(=O)c1ccccc1C(=O)[O-].[Zr+4].
What is the InChIKey of tetrakis(2-aminooxycarbonylbenzoate);zirconium(4+)?
The InChIKey is IVWYMZAPBQLPON-UHFFFAOYSA-J. The full InChI is InChI=1S/4C8H7NO4.Zr/c4*9-13-8(12)6-4-2-1-3-5(6)7(10)11;/h4*1-4H,9H2,(H,10,11);/q;;;;+4/p-4.
What are the key properties of tetrakis(2-aminooxycarbonylbenzoate);zirconium(4+)?
tetrakis(2-aminooxycarbonylbenzoate);zirconium(4+) has a molecular weight of 811.78 g/mol, XLogP of -3.68, 8 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-aminooxycarbonylbenzoate);zirconium(4+) is sourced from PubChem (CID 175454491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).