2-aminooxy-5-methylbenzoic acid

C8H9NO3 — CID 154678313

IUPAC2-aminooxy-5-methylbenzoic acid
SMILESCc1ccc(ON)c(C(=O)O)c1
InChIInChI=1S/C8H9NO3/c1-5-2-3-7(12-9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)
InChIKeyGZUJDENPGGSNMF-UHFFFAOYSA-N
MW167.16 g/mol
LogP0.95
Rot. Bonds2

About 2-aminooxy-5-methylbenzoic acid

2-aminooxy-5-methylbenzoic acid (PubChem CID 154678313) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 2-aminooxy-5-methylbenzoic acid.

Molecular Properties

Compound Name2-aminooxy-5-methylbenzoic acid
PubChem CID154678313
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name2-aminooxy-5-methylbenzoic acid
SMILESCc1ccc(ON)c(C(=O)O)c1
InChIInChI=1S/C8H9NO3/c1-5-2-3-7(12-9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)
InChIKeyGZUJDENPGGSNMF-UHFFFAOYSA-N
XLogP0.95
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45478765
2-(3,5-dimethylphenoxy)-5-methylbenzoic acid
CID 55192437
5-methyl-2-(prop-2-enoylamino)oxybenzoic acid
CID 141095075
2-(2-bromo-4-methylphenoxy)-4-methylbenzoic acid
CID 63513152
2-(2-fluoroethoxy)-5-methylbenzoic acid
CID 51357094
2-(1-ethoxy-1-oxobutan-2-yl)oxy-5-methylbenzoic acid
CID 64662565
5-methyl-2-(5-methyl-2-nitrophenoxy)benzoic acid
CID 62516355
2-butan-2-yloxy-5-methylbenzoic acid
CID 61379818
2-(4-fluorophenoxy)-5-methylbenzoic acid
CID 22767862
2-bromo-5-methylbenzoic acid;ethane
CID 142935649
5-methyl-2-(2-methylsulfonylphenoxy)benzoic acid
CID 61396262
2-(2-ethylbutoxy)-5-methylbenzoic acid
CID 82926706

Frequently Asked Questions

What is the IUPAC name of 2-aminooxy-5-methylbenzoic acid?
The IUPAC name of 2-aminooxy-5-methylbenzoic acid (CID 154678313) is 2-aminooxy-5-methylbenzoic acid.
What is the SMILES notation for 2-aminooxy-5-methylbenzoic acid?
The canonical SMILES for 2-aminooxy-5-methylbenzoic acid is Cc1ccc(ON)c(C(=O)O)c1.
What is the InChIKey of 2-aminooxy-5-methylbenzoic acid?
The InChIKey is GZUJDENPGGSNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-5-2-3-7(12-9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11).
What are the key properties of 2-aminooxy-5-methylbenzoic acid?
2-aminooxy-5-methylbenzoic acid has a molecular weight of 167.16 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminooxy-5-methylbenzoic acid is sourced from PubChem (CID 154678313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).