3-amino-2-hydroxy-4-methoxybenzoic acid

C8H9NO4 — CID 22663354

IUPAC3-amino-2-hydroxy-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(O)c1N
InChIInChI=1S/C8H9NO4/c1-13-5-3-2-4(8(11)12)7(10)6(5)9/h2-3,10H,9H2,1H3,(H,11,12)
InChIKeyGLNDMRAULQPRMT-UHFFFAOYSA-N
MW183.16 g/mol
LogP0.68
Rot. Bonds2

About 3-amino-2-hydroxy-4-methoxybenzoic acid

3-amino-2-hydroxy-4-methoxybenzoic acid (PubChem CID 22663354) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is 3-amino-2-hydroxy-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-amino-2-hydroxy-4-methoxybenzoic acid
PubChem CID22663354
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name3-amino-2-hydroxy-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(O)c1N
InChIInChI=1S/C8H9NO4/c1-13-5-3-2-4(8(11)12)7(10)6(5)9/h2-3,10H,9H2,1H3,(H,11,12)
InChIKeyGLNDMRAULQPRMT-UHFFFAOYSA-N
XLogP0.68
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-hydroxy-4-methoxybenzoic acid?
The IUPAC name of 3-amino-2-hydroxy-4-methoxybenzoic acid (CID 22663354) is 3-amino-2-hydroxy-4-methoxybenzoic acid.
What is the SMILES notation for 3-amino-2-hydroxy-4-methoxybenzoic acid?
The canonical SMILES for 3-amino-2-hydroxy-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(O)c1N.
What is the InChIKey of 3-amino-2-hydroxy-4-methoxybenzoic acid?
The InChIKey is GLNDMRAULQPRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c1-13-5-3-2-4(8(11)12)7(10)6(5)9/h2-3,10H,9H2,1H3,(H,11,12).
What are the key properties of 3-amino-2-hydroxy-4-methoxybenzoic acid?
3-amino-2-hydroxy-4-methoxybenzoic acid has a molecular weight of 183.16 g/mol, XLogP of 0.68, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-hydroxy-4-methoxybenzoic acid is sourced from PubChem (CID 22663354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).