[2-(2,6-dihydroxy-4-methylphenyl)ethylideneamino] acetate

C11H13NO4 — CID 88532282

IUPAC[2-(2,6-dihydroxy-4-methylphenyl)ethylideneamino] acetate
SMILESCC(=O)ON=CCc1c(O)cc(C)cc1O
InChIInChI=1S/C11H13NO4/c1-7-5-10(14)9(11(15)6-7)3-4-12-16-8(2)13/h4-6,14-15H,3H2,1-2H3
InChIKeyIBXFTKCAJARKLU-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.50
Rot. Bonds3

About [2-(2,6-dihydroxy-4-methylphenyl)ethylideneamino] acetate

[2-(2,6-dihydroxy-4-methylphenyl)ethylideneamino] acetate (PubChem CID 88532282) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is [2-(2,6-dihydroxy-4-methylphenyl)ethylideneamino] acetate.

Molecular Properties

Compound Name[2-(2,6-dihydroxy-4-methylphenyl)ethylideneamino] acetate
PubChem CID88532282
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name[2-(2,6-dihydroxy-4-methylphenyl)ethylideneamino] acetate
SMILESCC(=O)ON=CCc1c(O)cc(C)cc1O
InChIInChI=1S/C11H13NO4/c1-7-5-10(14)9(11(15)6-7)3-4-12-16-8(2)13/h4-6,14-15H,3H2,1-2H3
InChIKeyIBXFTKCAJARKLU-UHFFFAOYSA-N
XLogP1.50
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dihydroxy-4-methylphenyl)ethylideneamino] acetate?
The IUPAC name of [2-(2,6-dihydroxy-4-methylphenyl)ethylideneamino] acetate (CID 88532282) is [2-(2,6-dihydroxy-4-methylphenyl)ethylideneamino] acetate.
What is the SMILES notation for [2-(2,6-dihydroxy-4-methylphenyl)ethylideneamino] acetate?
The canonical SMILES for [2-(2,6-dihydroxy-4-methylphenyl)ethylideneamino] acetate is CC(=O)ON=CCc1c(O)cc(C)cc1O.
What is the InChIKey of [2-(2,6-dihydroxy-4-methylphenyl)ethylideneamino] acetate?
The InChIKey is IBXFTKCAJARKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-7-5-10(14)9(11(15)6-7)3-4-12-16-8(2)13/h4-6,14-15H,3H2,1-2H3.
What are the key properties of [2-(2,6-dihydroxy-4-methylphenyl)ethylideneamino] acetate?
[2-(2,6-dihydroxy-4-methylphenyl)ethylideneamino] acetate has a molecular weight of 223.23 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dihydroxy-4-methylphenyl)ethylideneamino] acetate is sourced from PubChem (CID 88532282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).