3-amino-5-(oxan-4-yl)benzoic acid

C12H15NO3 — CID 67514172

IUPAC3-amino-5-(oxan-4-yl)benzoic acid
SMILESNc1cc(C(=O)O)cc(C2CCOCC2)c1
InChIInChI=1S/C12H15NO3/c13-11-6-9(5-10(7-11)12(14)15)8-1-3-16-4-2-8/h5-8H,1-4,13H2,(H,14,15)
InChIKeyYYLZIBUYOBTRBC-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.86
Rot. Bonds2

About 3-amino-5-(oxan-4-yl)benzoic acid

3-amino-5-(oxan-4-yl)benzoic acid (PubChem CID 67514172) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-amino-5-(oxan-4-yl)benzoic acid.

Molecular Properties

Compound Name3-amino-5-(oxan-4-yl)benzoic acid
PubChem CID67514172
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name3-amino-5-(oxan-4-yl)benzoic acid
SMILESNc1cc(C(=O)O)cc(C2CCOCC2)c1
InChIInChI=1S/C12H15NO3/c13-11-6-9(5-10(7-11)12(14)15)8-1-3-16-4-2-8/h5-8H,1-4,13H2,(H,14,15)
InChIKeyYYLZIBUYOBTRBC-UHFFFAOYSA-N
XLogP1.86
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(oxan-4-yl)benzoic acid?
The IUPAC name of 3-amino-5-(oxan-4-yl)benzoic acid (CID 67514172) is 3-amino-5-(oxan-4-yl)benzoic acid.
What is the SMILES notation for 3-amino-5-(oxan-4-yl)benzoic acid?
The canonical SMILES for 3-amino-5-(oxan-4-yl)benzoic acid is Nc1cc(C(=O)O)cc(C2CCOCC2)c1.
What is the InChIKey of 3-amino-5-(oxan-4-yl)benzoic acid?
The InChIKey is YYLZIBUYOBTRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c13-11-6-9(5-10(7-11)12(14)15)8-1-3-16-4-2-8/h5-8H,1-4,13H2,(H,14,15).
What are the key properties of 3-amino-5-(oxan-4-yl)benzoic acid?
3-amino-5-(oxan-4-yl)benzoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(oxan-4-yl)benzoic acid is sourced from PubChem (CID 67514172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).