4-(hydroxyiminomethyl)benzoic acid

C8H7NO3 — CID 6808564

IUPAC4-(hydroxyiminomethyl)benzoic acid
SMILESO=C(O)c1ccc(C=NO)cc1
InChIInChI=1S/C8H7NO3/c10-8(11)7-3-1-6(2-4-7)5-9-12/h1-5,12H,(H,10,11)
InChIKeyUYCPLAQBBAOCGQ-UHFFFAOYSA-N
MW165.15 g/mol
LogP1.19
Rot. Bonds2

About 4-(hydroxyiminomethyl)benzoic acid

4-(hydroxyiminomethyl)benzoic acid (PubChem CID 6808564) has the molecular formula C8H7NO3 and a molecular weight of 165.15 g/mol. Its IUPAC name is 4-(hydroxyiminomethyl)benzoic acid.

Molecular Properties

Compound Name4-(hydroxyiminomethyl)benzoic acid
PubChem CID6808564
Molecular FormulaC8H7NO3
Molecular Weight165.15 g/mol
Exact Mass165.04
IUPAC Name4-(hydroxyiminomethyl)benzoic acid
SMILESO=C(O)c1ccc(C=NO)cc1
InChIInChI=1S/C8H7NO3/c10-8(11)7-3-1-6(2-4-7)5-9-12/h1-5,12H,(H,10,11)
InChIKeyUYCPLAQBBAOCGQ-UHFFFAOYSA-N
XLogP1.19
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 4-(hydroxyiminomethyl)benzoic acid?
The IUPAC name of 4-(hydroxyiminomethyl)benzoic acid (CID 6808564) is 4-(hydroxyiminomethyl)benzoic acid.
What is the SMILES notation for 4-(hydroxyiminomethyl)benzoic acid?
The canonical SMILES for 4-(hydroxyiminomethyl)benzoic acid is O=C(O)c1ccc(C=NO)cc1.
What is the InChIKey of 4-(hydroxyiminomethyl)benzoic acid?
The InChIKey is UYCPLAQBBAOCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3/c10-8(11)7-3-1-6(2-4-7)5-9-12/h1-5,12H,(H,10,11).
What are the key properties of 4-(hydroxyiminomethyl)benzoic acid?
4-(hydroxyiminomethyl)benzoic acid has a molecular weight of 165.15 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxyiminomethyl)benzoic acid is sourced from PubChem (CID 6808564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).