methyl 2-hydroxy-5-[(3-hydroxyphenyl)methylamino]benzoate

C15H15NO4 — CID 10084671

IUPACmethyl 2-hydroxy-5-[(3-hydroxyphenyl)methylamino]benzoate
SMILESCOC(=O)c1cc(NCc2cccc(O)c2)ccc1O
InChIInChI=1S/C15H15NO4/c1-20-15(19)13-8-11(5-6-14(13)18)16-9-10-3-2-4-12(17)7-10/h2-8,16-18H,9H2,1H3
InChIKeyDZDBQPDXTQKHAR-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.50
Rot. Bonds4

About methyl 2-hydroxy-5-[(3-hydroxyphenyl)methylamino]benzoate

methyl 2-hydroxy-5-[(3-hydroxyphenyl)methylamino]benzoate (PubChem CID 10084671) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is methyl 2-hydroxy-5-[(3-hydroxyphenyl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-5-[(3-hydroxyphenyl)methylamino]benzoate
PubChem CID10084671
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Namemethyl 2-hydroxy-5-[(3-hydroxyphenyl)methylamino]benzoate
SMILESCOC(=O)c1cc(NCc2cccc(O)c2)ccc1O
InChIInChI=1S/C15H15NO4/c1-20-15(19)13-8-11(5-6-14(13)18)16-9-10-3-2-4-12(17)7-10/h2-8,16-18H,9H2,1H3
InChIKeyDZDBQPDXTQKHAR-UHFFFAOYSA-N
XLogP2.50
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-5-[(3-hydroxyphenyl)methylamino]benzoate?
The IUPAC name of methyl 2-hydroxy-5-[(3-hydroxyphenyl)methylamino]benzoate (CID 10084671) is methyl 2-hydroxy-5-[(3-hydroxyphenyl)methylamino]benzoate.
What is the SMILES notation for methyl 2-hydroxy-5-[(3-hydroxyphenyl)methylamino]benzoate?
The canonical SMILES for methyl 2-hydroxy-5-[(3-hydroxyphenyl)methylamino]benzoate is COC(=O)c1cc(NCc2cccc(O)c2)ccc1O.
What is the InChIKey of methyl 2-hydroxy-5-[(3-hydroxyphenyl)methylamino]benzoate?
The InChIKey is DZDBQPDXTQKHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-20-15(19)13-8-11(5-6-14(13)18)16-9-10-3-2-4-12(17)7-10/h2-8,16-18H,9H2,1H3.
What are the key properties of methyl 2-hydroxy-5-[(3-hydroxyphenyl)methylamino]benzoate?
methyl 2-hydroxy-5-[(3-hydroxyphenyl)methylamino]benzoate has a molecular weight of 273.29 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-5-[(3-hydroxyphenyl)methylamino]benzoate is sourced from PubChem (CID 10084671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).