5-(aminooxymethyl)-2-methylbenzoic acid

C9H11NO3 — CID 117278599

IUPAC5-(aminooxymethyl)-2-methylbenzoic acid
SMILESCc1ccc(CON)cc1C(=O)O
InChIInChI=1S/C9H11NO3/c1-6-2-3-7(5-13-10)4-8(6)9(11)12/h2-4H,5,10H2,1H3,(H,11,12)
InChIKeyWNXPEYYTXIORRD-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.08
Rot. Bonds3

About 5-(aminooxymethyl)-2-methylbenzoic acid

5-(aminooxymethyl)-2-methylbenzoic acid (PubChem CID 117278599) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 5-(aminooxymethyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name5-(aminooxymethyl)-2-methylbenzoic acid
PubChem CID117278599
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name5-(aminooxymethyl)-2-methylbenzoic acid
SMILESCc1ccc(CON)cc1C(=O)O
InChIInChI=1S/C9H11NO3/c1-6-2-3-7(5-13-10)4-8(6)9(11)12/h2-4H,5,10H2,1H3,(H,11,12)
InChIKeyWNXPEYYTXIORRD-UHFFFAOYSA-N
XLogP1.08
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(aminooxymethyl)-2-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-5-(propan-2-yloxymethyl)benzoic acid
CID 117222052
4-(aminooxymethyl)-2-fluorobenzoic acid
CID 106698513
2-methyl-5-[(5-methylpyridine-3-carbonyl)oxymethyl]benzoic acid
CID 129153326
5-(chlorosulfonylmethyl)-2-methylbenzoic acid
CID 117374912
4-(aminooxymethyl)-2-methylphenol
CID 117276023
methyl 5-(aminooxymethyl)-2-methoxybenzoate
CID 59478628
5-[(4-amino-3-formyloxyphenyl)methyl]-2-methylbenzoic acid
CID 157363776
2-fluoro-5-[(3-fluoro-4-methylphenoxy)methyl]benzoic acid
CID 107881304
2-methyl-5-(5,5,5-trifluoropentyl)benzoic acid
CID 69037230
5-[(4-bromo-2-methylphenoxy)methyl]-2-methoxybenzoic acid
CID 65339716
5-[(3-chlorophenyl)methoxy]-2-methylbenzoic acid
CID 59760044
5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid
CID 107881075

Frequently Asked Questions

What is the IUPAC name of 5-(aminooxymethyl)-2-methylbenzoic acid?
The IUPAC name of 5-(aminooxymethyl)-2-methylbenzoic acid (CID 117278599) is 5-(aminooxymethyl)-2-methylbenzoic acid.
What is the SMILES notation for 5-(aminooxymethyl)-2-methylbenzoic acid?
The canonical SMILES for 5-(aminooxymethyl)-2-methylbenzoic acid is Cc1ccc(CON)cc1C(=O)O.
What is the InChIKey of 5-(aminooxymethyl)-2-methylbenzoic acid?
The InChIKey is WNXPEYYTXIORRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-6-2-3-7(5-13-10)4-8(6)9(11)12/h2-4H,5,10H2,1H3,(H,11,12).
What are the key properties of 5-(aminooxymethyl)-2-methylbenzoic acid?
5-(aminooxymethyl)-2-methylbenzoic acid has a molecular weight of 181.19 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminooxymethyl)-2-methylbenzoic acid is sourced from PubChem (CID 117278599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).