methyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate

C15H15NO5 — CID 10085557

IUPACmethyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate
SMILESCOC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIInChI=1S/C15H15NO5/c1-21-15(20)12-7-10(2-4-14(12)19)16-8-9-6-11(17)3-5-13(9)18/h2-7,16-19H,8H2,1H3
InChIKeyNOFICVMLKCZZHJ-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.20
Rot. Bonds4

About methyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate

methyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate (PubChem CID 10085557) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is methyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate
PubChem CID10085557
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Namemethyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate
SMILESCOC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIInChI=1S/C15H15NO5/c1-21-15(20)12-7-10(2-4-14(12)19)16-8-9-6-11(17)3-5-13(9)18/h2-7,16-19H,8H2,1H3
InChIKeyNOFICVMLKCZZHJ-UHFFFAOYSA-N
XLogP2.20
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate?
The IUPAC name of methyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate (CID 10085557) is methyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate.
What is the SMILES notation for methyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate?
The canonical SMILES for methyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate is COC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O.
What is the InChIKey of methyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate?
The InChIKey is NOFICVMLKCZZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c1-21-15(20)12-7-10(2-4-14(12)19)16-8-9-6-11(17)3-5-13(9)18/h2-7,16-19H,8H2,1H3.
What are the key properties of methyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate?
methyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate has a molecular weight of 289.29 g/mol, XLogP of 2.20, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate is sourced from PubChem (CID 10085557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).