3-amino-2-(oxolan-3-yloxy)benzoic acid

C11H13NO4 — CID 84688179

IUPAC3-amino-2-(oxolan-3-yloxy)benzoic acid
SMILESNc1cccc(C(=O)O)c1OC1CCOC1
InChIInChI=1S/C11H13NO4/c12-9-3-1-2-8(11(13)14)10(9)16-7-4-5-15-6-7/h1-3,7H,4-6,12H2,(H,13,14)
InChIKeyMATPOAQVIWUWBW-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.13
Rot. Bonds3

About 3-amino-2-(oxolan-3-yloxy)benzoic acid

3-amino-2-(oxolan-3-yloxy)benzoic acid (PubChem CID 84688179) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 3-amino-2-(oxolan-3-yloxy)benzoic acid.

Molecular Properties

Compound Name3-amino-2-(oxolan-3-yloxy)benzoic acid
PubChem CID84688179
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name3-amino-2-(oxolan-3-yloxy)benzoic acid
SMILESNc1cccc(C(=O)O)c1OC1CCOC1
InChIInChI=1S/C11H13NO4/c12-9-3-1-2-8(11(13)14)10(9)16-7-4-5-15-6-7/h1-3,7H,4-6,12H2,(H,13,14)
InChIKeyMATPOAQVIWUWBW-UHFFFAOYSA-N
XLogP1.13
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-(oxan-4-yloxy)benzoic acid
CID 84699973
3-methyl-2-(oxolan-3-yloxy)benzoic acid
CID 112689928
2-amino-3-(oxolan-3-yloxy)benzoic acid
CID 115547271
3-amino-2-(oxan-4-yloxy)benzamide
CID 112579800
3-methyl-2-[(3R)-oxolan-3-yl]oxyaniline
CID 166611345
3-amino-2-(1-methylpyrrolidin-3-yl)oxybenzoic acid
CID 117095909
2-methoxy-3-(oxan-3-yloxy)benzoic acid
CID 115005205
2-(oxolan-3-yloxy)benzamide
CID 68643948
3-amino-2-(2,2,5,5-tetramethyloxolan-3-yl)oxybenzoic acid
CID 107077281
3-amino-2-cyclopentyloxybenzamide
CID 112579558
2-amino-6-(oxan-4-yloxy)benzoic acid
CID 107341552
3-amino-2-aminooxybenzoic acid
CID 54335840

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(oxolan-3-yloxy)benzoic acid?
The IUPAC name of 3-amino-2-(oxolan-3-yloxy)benzoic acid (CID 84688179) is 3-amino-2-(oxolan-3-yloxy)benzoic acid.
What is the SMILES notation for 3-amino-2-(oxolan-3-yloxy)benzoic acid?
The canonical SMILES for 3-amino-2-(oxolan-3-yloxy)benzoic acid is Nc1cccc(C(=O)O)c1OC1CCOC1.
What is the InChIKey of 3-amino-2-(oxolan-3-yloxy)benzoic acid?
The InChIKey is MATPOAQVIWUWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c12-9-3-1-2-8(11(13)14)10(9)16-7-4-5-15-6-7/h1-3,7H,4-6,12H2,(H,13,14).
What are the key properties of 3-amino-2-(oxolan-3-yloxy)benzoic acid?
3-amino-2-(oxolan-3-yloxy)benzoic acid has a molecular weight of 223.23 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(oxolan-3-yloxy)benzoic acid is sourced from PubChem (CID 84688179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).