3-[(2,3-dihydroxyphenyl)methylideneamino]-4-hydroxybenzoic acid

C14H11NO5 — CID 142640106

IUPAC3-[(2,3-dihydroxyphenyl)methylideneamino]-4-hydroxybenzoic acid
SMILESO=C(O)c1ccc(O)c(/N=C/c2cccc(O)c2O)c1
InChIInChI=1S/C14H11NO5/c16-11-5-4-8(14(19)20)6-10(11)15-7-9-2-1-3-12(17)13(9)18/h1-7,16-18H,(H,19,20)/b15-7+
InChIKeyLAXUBKMFSPIYQM-VIZOYTHASA-N
MW273.24 g/mol
LogP2.25
Rot. Bonds3

About 3-[(2,3-dihydroxyphenyl)methylideneamino]-4-hydroxybenzoic acid

3-[(2,3-dihydroxyphenyl)methylideneamino]-4-hydroxybenzoic acid (PubChem CID 142640106) has the molecular formula C14H11NO5 and a molecular weight of 273.24 g/mol. Its IUPAC name is 3-[(2,3-dihydroxyphenyl)methylideneamino]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(2,3-dihydroxyphenyl)methylideneamino]-4-hydroxybenzoic acid
PubChem CID142640106
Molecular FormulaC14H11NO5
Molecular Weight273.24 g/mol
Exact Mass273.06
IUPAC Name3-[(2,3-dihydroxyphenyl)methylideneamino]-4-hydroxybenzoic acid
SMILESO=C(O)c1ccc(O)c(/N=C/c2cccc(O)c2O)c1
InChIInChI=1S/C14H11NO5/c16-11-5-4-8(14(19)20)6-10(11)15-7-9-2-1-3-12(17)13(9)18/h1-7,16-18H,(H,19,20)/b15-7+
InChIKeyLAXUBKMFSPIYQM-VIZOYTHASA-N
XLogP2.25
TPSA110.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dihydroxyphenyl)methylideneamino]-4-hydroxybenzoic acid?
The IUPAC name of 3-[(2,3-dihydroxyphenyl)methylideneamino]-4-hydroxybenzoic acid (CID 142640106) is 3-[(2,3-dihydroxyphenyl)methylideneamino]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[(2,3-dihydroxyphenyl)methylideneamino]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[(2,3-dihydroxyphenyl)methylideneamino]-4-hydroxybenzoic acid is O=C(O)c1ccc(O)c(/N=C/c2cccc(O)c2O)c1.
What is the InChIKey of 3-[(2,3-dihydroxyphenyl)methylideneamino]-4-hydroxybenzoic acid?
The InChIKey is LAXUBKMFSPIYQM-VIZOYTHASA-N. The full InChI is InChI=1S/C14H11NO5/c16-11-5-4-8(14(19)20)6-10(11)15-7-9-2-1-3-12(17)13(9)18/h1-7,16-18H,(H,19,20)/b15-7+.
What are the key properties of 3-[(2,3-dihydroxyphenyl)methylideneamino]-4-hydroxybenzoic acid?
3-[(2,3-dihydroxyphenyl)methylideneamino]-4-hydroxybenzoic acid has a molecular weight of 273.24 g/mol, XLogP of 2.25, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dihydroxyphenyl)methylideneamino]-4-hydroxybenzoic acid is sourced from PubChem (CID 142640106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).