3-(3-aminooxy-2-oxopropyl)benzoic acid

C10H11NO4 — CID 157077085

IUPAC3-(3-aminooxy-2-oxopropyl)benzoic acid
SMILESNOCC(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C10H11NO4/c11-15-6-9(12)5-7-2-1-3-8(4-7)10(13)14/h1-4H,5-6,11H2,(H,13,14)
InChIKeyADCCNXJDDHKCMS-UHFFFAOYSA-N
MW209.20 g/mol
LogP0.39
Rot. Bonds5

About 3-(3-aminooxy-2-oxopropyl)benzoic acid

3-(3-aminooxy-2-oxopropyl)benzoic acid (PubChem CID 157077085) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 3-(3-aminooxy-2-oxopropyl)benzoic acid.

Molecular Properties

Compound Name3-(3-aminooxy-2-oxopropyl)benzoic acid
PubChem CID157077085
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name3-(3-aminooxy-2-oxopropyl)benzoic acid
SMILESNOCC(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C10H11NO4/c11-15-6-9(12)5-7-2-1-3-8(4-7)10(13)14/h1-4H,5-6,11H2,(H,13,14)
InChIKeyADCCNXJDDHKCMS-UHFFFAOYSA-N
XLogP0.39
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-bromophenoxy)-2-oxopropyl]benzoic acid
CID 58156842
3-[2-oxo-3-(4-phenylmethoxyphenoxy)propyl]benzoic acid
CID 58156785
3-[3-(3-cyanophenyl)-2-oxopropoxy]benzoic acid
CID 159873424
3-ethylbenzoic acid;propane
CID 177324794
3-(2,2,2-trifluoroethyl)benzoic acid
CID 14087914
3-[[[2-(3-methylphenyl)acetyl]amino]methyl]benzoic acid
CID 62388861
3-(3-amino-2-hydroxypropyl)benzoic acid
CID 83442546
3-[3-(aminomethyl)phenyl]benzoic acid;hydrochloride
CID 138038044
3-[(2-aminophenyl)sulfanylmethyl]benzoic acid
CID 61317411
3-[(2-amino-2-methylpropoxy)methyl]benzoic acid
CID 82353223
2-[2-(3-carboxyphenyl)ethyl]benzoic acid
CID 22404884
3-(phosphonooxymethyl)benzoic acid
CID 67041186

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminooxy-2-oxopropyl)benzoic acid?
The IUPAC name of 3-(3-aminooxy-2-oxopropyl)benzoic acid (CID 157077085) is 3-(3-aminooxy-2-oxopropyl)benzoic acid.
What is the SMILES notation for 3-(3-aminooxy-2-oxopropyl)benzoic acid?
The canonical SMILES for 3-(3-aminooxy-2-oxopropyl)benzoic acid is NOCC(=O)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(3-aminooxy-2-oxopropyl)benzoic acid?
The InChIKey is ADCCNXJDDHKCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c11-15-6-9(12)5-7-2-1-3-8(4-7)10(13)14/h1-4H,5-6,11H2,(H,13,14).
What are the key properties of 3-(3-aminooxy-2-oxopropyl)benzoic acid?
3-(3-aminooxy-2-oxopropyl)benzoic acid has a molecular weight of 209.20 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminooxy-2-oxopropyl)benzoic acid is sourced from PubChem (CID 157077085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).