2-[5-(hydroxyamino)-5-oxopentoxy]benzoic acid

C12H15NO5 — CID 126571722

IUPAC2-[5-(hydroxyamino)-5-oxopentoxy]benzoic acid
SMILESO=C(CCCCOc1ccccc1C(=O)O)NO
InChIInChI=1S/C12H15NO5/c14-11(13-17)7-3-4-8-18-10-6-2-1-5-9(10)12(15)16/h1-2,5-6,17H,3-4,7-8H2,(H,13,14)(H,15,16)
InChIKeyGMDRRRMMAPVWOX-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.44
Rot. Bonds7

About 2-[5-(hydroxyamino)-5-oxopentoxy]benzoic acid

2-[5-(hydroxyamino)-5-oxopentoxy]benzoic acid (PubChem CID 126571722) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 2-[5-(hydroxyamino)-5-oxopentoxy]benzoic acid.

Molecular Properties

Compound Name2-[5-(hydroxyamino)-5-oxopentoxy]benzoic acid
PubChem CID126571722
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name2-[5-(hydroxyamino)-5-oxopentoxy]benzoic acid
SMILESO=C(CCCCOc1ccccc1C(=O)O)NO
InChIInChI=1S/C12H15NO5/c14-11(13-17)7-3-4-8-18-10-6-2-1-5-9(10)12(15)16/h1-2,5-6,17H,3-4,7-8H2,(H,13,14)(H,15,16)
InChIKeyGMDRRRMMAPVWOX-UHFFFAOYSA-N
XLogP1.44
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(hydroxyamino)-5-oxopentoxy]benzoic acid?
The IUPAC name of 2-[5-(hydroxyamino)-5-oxopentoxy]benzoic acid (CID 126571722) is 2-[5-(hydroxyamino)-5-oxopentoxy]benzoic acid.
What is the SMILES notation for 2-[5-(hydroxyamino)-5-oxopentoxy]benzoic acid?
The canonical SMILES for 2-[5-(hydroxyamino)-5-oxopentoxy]benzoic acid is O=C(CCCCOc1ccccc1C(=O)O)NO.
What is the InChIKey of 2-[5-(hydroxyamino)-5-oxopentoxy]benzoic acid?
The InChIKey is GMDRRRMMAPVWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c14-11(13-17)7-3-4-8-18-10-6-2-1-5-9(10)12(15)16/h1-2,5-6,17H,3-4,7-8H2,(H,13,14)(H,15,16).
What are the key properties of 2-[5-(hydroxyamino)-5-oxopentoxy]benzoic acid?
2-[5-(hydroxyamino)-5-oxopentoxy]benzoic acid has a molecular weight of 253.25 g/mol, XLogP of 1.44, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(hydroxyamino)-5-oxopentoxy]benzoic acid is sourced from PubChem (CID 126571722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).