sodium 4-acetyloxy-2-(2-carboxyethyliminomethyl)phenolate

C12H12NNaO5 — CID 101382342

IUPACsodium 4-acetyloxy-2-(2-carboxyethyliminomethyl)phenolate
SMILESCC(=O)Oc1ccc([O-])c(/C=N/CCC(=O)O)c1.[Na+]
InChIInChI=1S/C12H13NO5.Na/c1-8(14)18-10-2-3-11(15)9(6-10)7-13-5-4-12(16)17;/h2-3,6-7,15H,4-5H2,1H3,(H,16,17);/q;+1/p-1/b13-7+;
InChIKeyMYPLZBRPUJIVQR-FTPOTTDRSA-M
MW273.22 g/mol
LogP-2.42
Rot. Bonds5

About sodium 4-acetyloxy-2-(2-carboxyethyliminomethyl)phenolate

sodium 4-acetyloxy-2-(2-carboxyethyliminomethyl)phenolate (PubChem CID 101382342) has the molecular formula C12H12NNaO5 and a molecular weight of 273.22 g/mol. Its IUPAC name is sodium 4-acetyloxy-2-(2-carboxyethyliminomethyl)phenolate.

Molecular Properties

Compound Namesodium 4-acetyloxy-2-(2-carboxyethyliminomethyl)phenolate
PubChem CID101382342
Molecular FormulaC12H12NNaO5
Molecular Weight273.22 g/mol
Exact Mass273.06
IUPAC Namesodium 4-acetyloxy-2-(2-carboxyethyliminomethyl)phenolate
SMILESCC(=O)Oc1ccc([O-])c(/C=N/CCC(=O)O)c1.[Na+]
InChIInChI=1S/C12H13NO5.Na/c1-8(14)18-10-2-3-11(15)9(6-10)7-13-5-4-12(16)17;/h2-3,6-7,15H,4-5H2,1H3,(H,16,17);/q;+1/p-1/b13-7+;
InChIKeyMYPLZBRPUJIVQR-FTPOTTDRSA-M
XLogP-2.42
TPSA99.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.22
LogP ≤ 5-2.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium 4-acetyloxy-2-(2-sulfoethyliminomethyl)phenolate
CID 101382340
acetic acid;(4-formyl-3-hydroxyphenyl) acetate
CID 87581863
5-acetyloxy-2-formylbenzoic acid
CID 23035901
dicopper;bis(4-chloro-2-[2-(dimethylamino)ethyliminomethyl]phenolate);diacetate
CID 139174487
acetic acid;2-[2-[(2-hydroxy-4-methoxyphenyl)methylideneamino]ethyliminomethyl]-5-methoxyphenol;manganese
CID 135509459
5-methoxy-2-[2-[(4-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 102108359
(4-formyl-3-methoxyphenyl) acetate
CID 22633336
[4-(hydroxymethyl)-3-methoxyphenyl] acetate
CID 57125799
trizinc;bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);diacetate
CID 139058151
[4-bromo-3-[(phenylhydrazinylidene)methyl]phenyl] acetate
CID 169382888
4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid
CID 159057426
[4-bromo-3-[(carbamoylhydrazinylidene)methyl]phenyl] acetate
CID 168532899

Frequently Asked Questions

What is the IUPAC name of sodium 4-acetyloxy-2-(2-carboxyethyliminomethyl)phenolate?
The IUPAC name of sodium 4-acetyloxy-2-(2-carboxyethyliminomethyl)phenolate (CID 101382342) is sodium 4-acetyloxy-2-(2-carboxyethyliminomethyl)phenolate.
What is the SMILES notation for sodium 4-acetyloxy-2-(2-carboxyethyliminomethyl)phenolate?
The canonical SMILES for sodium 4-acetyloxy-2-(2-carboxyethyliminomethyl)phenolate is CC(=O)Oc1ccc([O-])c(/C=N/CCC(=O)O)c1.[Na+].
What is the InChIKey of sodium 4-acetyloxy-2-(2-carboxyethyliminomethyl)phenolate?
The InChIKey is MYPLZBRPUJIVQR-FTPOTTDRSA-M. The full InChI is InChI=1S/C12H13NO5.Na/c1-8(14)18-10-2-3-11(15)9(6-10)7-13-5-4-12(16)17;/h2-3,6-7,15H,4-5H2,1H3,(H,16,17);/q;+1/p-1/b13-7+;.
What are the key properties of sodium 4-acetyloxy-2-(2-carboxyethyliminomethyl)phenolate?
sodium 4-acetyloxy-2-(2-carboxyethyliminomethyl)phenolate has a molecular weight of 273.22 g/mol, XLogP of -2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-acetyloxy-2-(2-carboxyethyliminomethyl)phenolate is sourced from PubChem (CID 101382342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).