methyl 4-hydroxy-3-(2-hydroxyethyliminomethyl)benzoate

C11H13NO4 — CID 172566365

IUPACmethyl 4-hydroxy-3-(2-hydroxyethyliminomethyl)benzoate
SMILESCOC(=O)c1ccc(O)c(/C=N/CCO)c1
InChIInChI=1S/C11H13NO4/c1-16-11(15)8-2-3-10(14)9(6-8)7-12-4-5-13/h2-3,6-7,13-14H,4-5H2,1H3/b12-7+
InChIKeyOZFQZBPCIPHCFT-KPKJPENVSA-N
MW223.23 g/mol
LogP0.59
Rot. Bonds4

About methyl 4-hydroxy-3-(2-hydroxyethyliminomethyl)benzoate

methyl 4-hydroxy-3-(2-hydroxyethyliminomethyl)benzoate (PubChem CID 172566365) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is methyl 4-hydroxy-3-(2-hydroxyethyliminomethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-3-(2-hydroxyethyliminomethyl)benzoate
PubChem CID172566365
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Namemethyl 4-hydroxy-3-(2-hydroxyethyliminomethyl)benzoate
SMILESCOC(=O)c1ccc(O)c(/C=N/CCO)c1
InChIInChI=1S/C11H13NO4/c1-16-11(15)8-2-3-10(14)9(6-8)7-12-4-5-13/h2-3,6-7,13-14H,4-5H2,1H3/b12-7+
InChIKeyOZFQZBPCIPHCFT-KPKJPENVSA-N
XLogP0.59
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-hydroxy-3-[2-[(2-hydroxybenzoyl)amino]ethyliminomethyl]benzoate
CID 136719139
prop-2-enyl 4-hydroxy-3-[2-[(2-hydroxy-5-prop-2-enoxycarbonylphenyl)methylideneamino]ethyliminomethyl]benzoate
CID 136778163
butyl 3-[4-[(5-butoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate
CID 136778125
hexyl 3-[4-[(5-hexoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate
CID 136777660
(2-hydroxy-5-methoxycarbonylphenyl)methylideneoxidanium
CID 154540125
methyl 3-(3-acetamidoprop-1-enyl)-4-hydroxybenzoate
CID 169466032
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 4-ethyl-3-formylbenzoate
CID 91332052
methyl 4-hydroxy-3-methylbenzoate;propane
CID 145380615
2-[4-[(2-hydroxy-5-methylphenyl)methylideneamino]butyliminomethyl]-4-methylphenol
CID 136759942
3-[2-[(5-formyloxy-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxybenzoic acid;zinc
CID 140655476
dimethyl 5-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzene-1,3-dicarboxylate
CID 135595464

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-3-(2-hydroxyethyliminomethyl)benzoate?
The IUPAC name of methyl 4-hydroxy-3-(2-hydroxyethyliminomethyl)benzoate (CID 172566365) is methyl 4-hydroxy-3-(2-hydroxyethyliminomethyl)benzoate.
What is the SMILES notation for methyl 4-hydroxy-3-(2-hydroxyethyliminomethyl)benzoate?
The canonical SMILES for methyl 4-hydroxy-3-(2-hydroxyethyliminomethyl)benzoate is COC(=O)c1ccc(O)c(/C=N/CCO)c1.
What is the InChIKey of methyl 4-hydroxy-3-(2-hydroxyethyliminomethyl)benzoate?
The InChIKey is OZFQZBPCIPHCFT-KPKJPENVSA-N. The full InChI is InChI=1S/C11H13NO4/c1-16-11(15)8-2-3-10(14)9(6-8)7-12-4-5-13/h2-3,6-7,13-14H,4-5H2,1H3/b12-7+.
What are the key properties of methyl 4-hydroxy-3-(2-hydroxyethyliminomethyl)benzoate?
methyl 4-hydroxy-3-(2-hydroxyethyliminomethyl)benzoate has a molecular weight of 223.23 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-3-(2-hydroxyethyliminomethyl)benzoate is sourced from PubChem (CID 172566365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).