2-(4-acetyloxy-2-hydroxyphenyl)-2-acetyloxyiminoacetic acid

C12H11NO7 — CID 139796632

IUPAC2-(4-acetyloxy-2-hydroxyphenyl)-2-acetyloxyiminoacetic acid
SMILESCC(=O)ON=C(C(=O)O)c1ccc(OC(C)=O)cc1O
InChIInChI=1S/C12H11NO7/c1-6(14)19-8-3-4-9(10(16)5-8)11(12(17)18)13-20-7(2)15/h3-5,16H,1-2H3,(H,17,18)
InChIKeyIZBKHQUQELIPTM-UHFFFAOYSA-N
MW281.22 g/mol
LogP0.67
Rot. Bonds4

About 2-(4-acetyloxy-2-hydroxyphenyl)-2-acetyloxyiminoacetic acid

2-(4-acetyloxy-2-hydroxyphenyl)-2-acetyloxyiminoacetic acid (PubChem CID 139796632) has the molecular formula C12H11NO7 and a molecular weight of 281.22 g/mol. Its IUPAC name is 2-(4-acetyloxy-2-hydroxyphenyl)-2-acetyloxyiminoacetic acid.

Molecular Properties

Compound Name2-(4-acetyloxy-2-hydroxyphenyl)-2-acetyloxyiminoacetic acid
PubChem CID139796632
Molecular FormulaC12H11NO7
Molecular Weight281.22 g/mol
Exact Mass281.05
IUPAC Name2-(4-acetyloxy-2-hydroxyphenyl)-2-acetyloxyiminoacetic acid
SMILESCC(=O)ON=C(C(=O)O)c1ccc(OC(C)=O)cc1O
InChIInChI=1S/C12H11NO7/c1-6(14)19-8-3-4-9(10(16)5-8)11(12(17)18)13-20-7(2)15/h3-5,16H,1-2H3,(H,17,18)
InChIKeyIZBKHQUQELIPTM-UHFFFAOYSA-N
XLogP0.67
TPSA122.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyloxy-2-hydroxyphenyl)-2-acetyloxyiminoacetic acid?
The IUPAC name of 2-(4-acetyloxy-2-hydroxyphenyl)-2-acetyloxyiminoacetic acid (CID 139796632) is 2-(4-acetyloxy-2-hydroxyphenyl)-2-acetyloxyiminoacetic acid.
What is the SMILES notation for 2-(4-acetyloxy-2-hydroxyphenyl)-2-acetyloxyiminoacetic acid?
The canonical SMILES for 2-(4-acetyloxy-2-hydroxyphenyl)-2-acetyloxyiminoacetic acid is CC(=O)ON=C(C(=O)O)c1ccc(OC(C)=O)cc1O.
What is the InChIKey of 2-(4-acetyloxy-2-hydroxyphenyl)-2-acetyloxyiminoacetic acid?
The InChIKey is IZBKHQUQELIPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO7/c1-6(14)19-8-3-4-9(10(16)5-8)11(12(17)18)13-20-7(2)15/h3-5,16H,1-2H3,(H,17,18).
What are the key properties of 2-(4-acetyloxy-2-hydroxyphenyl)-2-acetyloxyiminoacetic acid?
2-(4-acetyloxy-2-hydroxyphenyl)-2-acetyloxyiminoacetic acid has a molecular weight of 281.22 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyloxy-2-hydroxyphenyl)-2-acetyloxyiminoacetic acid is sourced from PubChem (CID 139796632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).