(4-acetamido-2-hydroxy-3-pyridin-3-ylphenyl)arsonic acid

C13H13AsN2O5 — CID 150859576

IUPAC(4-acetamido-2-hydroxy-3-pyridin-3-ylphenyl)arsonic acid
SMILESCC(=O)Nc1ccc([As](=O)(O)O)c(O)c1-c1cccnc1
InChIInChI=1S/C13H13AsN2O5/c1-8(17)16-11-5-4-10(14(19,20)21)13(18)12(11)9-3-2-6-15-7-9/h2-7,18H,1H3,(H,16,17)(H2,19,20,21)
InChIKeyKRSKRFLGMHWVQQ-UHFFFAOYSA-N
MW352.18 g/mol
LogP-0.03
Rot. Bonds3

About (4-acetamido-2-hydroxy-3-pyridin-3-ylphenyl)arsonic acid

(4-acetamido-2-hydroxy-3-pyridin-3-ylphenyl)arsonic acid (PubChem CID 150859576) has the molecular formula C13H13AsN2O5 and a molecular weight of 352.18 g/mol. Its IUPAC name is (4-acetamido-2-hydroxy-3-pyridin-3-ylphenyl)arsonic acid.

Molecular Properties

Compound Name(4-acetamido-2-hydroxy-3-pyridin-3-ylphenyl)arsonic acid
PubChem CID150859576
Molecular FormulaC13H13AsN2O5
Molecular Weight352.18 g/mol
Exact Mass352.00
IUPAC Name(4-acetamido-2-hydroxy-3-pyridin-3-ylphenyl)arsonic acid
SMILESCC(=O)Nc1ccc([As](=O)(O)O)c(O)c1-c1cccnc1
InChIInChI=1S/C13H13AsN2O5/c1-8(17)16-11-5-4-10(14(19,20)21)13(18)12(11)9-3-2-6-15-7-9/h2-7,18H,1H3,(H,16,17)(H2,19,20,21)
InChIKeyKRSKRFLGMHWVQQ-UHFFFAOYSA-N
XLogP-0.03
TPSA119.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-acetamido-2-hydroxy-3-pyridin-3-ylphenyl)arsonic acid?
The IUPAC name of (4-acetamido-2-hydroxy-3-pyridin-3-ylphenyl)arsonic acid (CID 150859576) is (4-acetamido-2-hydroxy-3-pyridin-3-ylphenyl)arsonic acid.
What is the SMILES notation for (4-acetamido-2-hydroxy-3-pyridin-3-ylphenyl)arsonic acid?
The canonical SMILES for (4-acetamido-2-hydroxy-3-pyridin-3-ylphenyl)arsonic acid is CC(=O)Nc1ccc([As](=O)(O)O)c(O)c1-c1cccnc1.
What is the InChIKey of (4-acetamido-2-hydroxy-3-pyridin-3-ylphenyl)arsonic acid?
The InChIKey is KRSKRFLGMHWVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13AsN2O5/c1-8(17)16-11-5-4-10(14(19,20)21)13(18)12(11)9-3-2-6-15-7-9/h2-7,18H,1H3,(H,16,17)(H2,19,20,21).
What are the key properties of (4-acetamido-2-hydroxy-3-pyridin-3-ylphenyl)arsonic acid?
(4-acetamido-2-hydroxy-3-pyridin-3-ylphenyl)arsonic acid has a molecular weight of 352.18 g/mol, XLogP of -0.03, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamido-2-hydroxy-3-pyridin-3-ylphenyl)arsonic acid is sourced from PubChem (CID 150859576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).