5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoic acid

C14H13NO5 — CID 3896

IUPAC5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIInChI=1S/C14H13NO5/c16-10-2-4-12(17)8(5-10)7-15-9-1-3-13(18)11(6-9)14(19)20/h1-6,15-18H,7H2,(H,19,20)
InChIKeyLULATDWLDJOKCX-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.11
Rot. Bonds4

About 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoic acid

5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoic acid (PubChem CID 3896) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoic acid
PubChem CID3896
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIInChI=1S/C14H13NO5/c16-10-2-4-12(17)8(5-10)7-15-9-1-3-13(18)11(6-9)14(19)20/h1-6,15-18H,7H2,(H,19,20)
InChIKeyLULATDWLDJOKCX-UHFFFAOYSA-N
XLogP2.11
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoic acid (CID 3896) is 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoic acid is O=C(O)c1cc(NCc2cc(O)ccc2O)ccc1O.
What is the InChIKey of 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoic acid?
The InChIKey is LULATDWLDJOKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c16-10-2-4-12(17)8(5-10)7-15-9-1-3-13(18)11(6-9)14(19)20/h1-6,15-18H,7H2,(H,19,20).
What are the key properties of 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoic acid?
5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoic acid has a molecular weight of 275.26 g/mol, XLogP of 2.11, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 3896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).