methyl 2-(2,4-dihydroxyphenyl)iminoacetate;hydrochloride

C9H10ClNO4 — CID 53438904

IUPACmethyl 2-(2,4-dihydroxyphenyl)iminoacetate;hydrochloride
SMILESCOC(=O)/C=N/c1ccc(O)cc1O.Cl
InChIInChI=1S/C9H9NO4.ClH/c1-14-9(13)5-10-7-3-2-6(11)4-8(7)12;/h2-5,11-12H,1H3;1H/b10-5+;
InChIKeyPOVXXKJAFYMDOG-OAZHBLANSA-N
MW231.64 g/mol
LogP1.39
Rot. Bonds2

About methyl 2-(2,4-dihydroxyphenyl)iminoacetate;hydrochloride

methyl 2-(2,4-dihydroxyphenyl)iminoacetate;hydrochloride (PubChem CID 53438904) has the molecular formula C9H10ClNO4 and a molecular weight of 231.64 g/mol. Its IUPAC name is methyl 2-(2,4-dihydroxyphenyl)iminoacetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(2,4-dihydroxyphenyl)iminoacetate;hydrochloride
PubChem CID53438904
Molecular FormulaC9H10ClNO4
Molecular Weight231.64 g/mol
Exact Mass231.03
IUPAC Namemethyl 2-(2,4-dihydroxyphenyl)iminoacetate;hydrochloride
SMILESCOC(=O)/C=N/c1ccc(O)cc1O.Cl
InChIInChI=1S/C9H9NO4.ClH/c1-14-9(13)5-10-7-3-2-6(11)4-8(7)12;/h2-5,11-12H,1H3;1H/b10-5+;
InChIKeyPOVXXKJAFYMDOG-OAZHBLANSA-N
XLogP1.39
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.64
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,4-dihydroxyphenyl)iminoacetate;hydrochloride?
The IUPAC name of methyl 2-(2,4-dihydroxyphenyl)iminoacetate;hydrochloride (CID 53438904) is methyl 2-(2,4-dihydroxyphenyl)iminoacetate;hydrochloride.
What is the SMILES notation for methyl 2-(2,4-dihydroxyphenyl)iminoacetate;hydrochloride?
The canonical SMILES for methyl 2-(2,4-dihydroxyphenyl)iminoacetate;hydrochloride is COC(=O)/C=N/c1ccc(O)cc1O.Cl.
What is the InChIKey of methyl 2-(2,4-dihydroxyphenyl)iminoacetate;hydrochloride?
The InChIKey is POVXXKJAFYMDOG-OAZHBLANSA-N. The full InChI is InChI=1S/C9H9NO4.ClH/c1-14-9(13)5-10-7-3-2-6(11)4-8(7)12;/h2-5,11-12H,1H3;1H/b10-5+;.
What are the key properties of methyl 2-(2,4-dihydroxyphenyl)iminoacetate;hydrochloride?
methyl 2-(2,4-dihydroxyphenyl)iminoacetate;hydrochloride has a molecular weight of 231.64 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,4-dihydroxyphenyl)iminoacetate;hydrochloride is sourced from PubChem (CID 53438904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).