(5-acetamido-4-chloro-2-hydroxyphenyl)arsonic acid

C8H9AsClNO5 — CID 174660014

IUPAC(5-acetamido-4-chloro-2-hydroxyphenyl)arsonic acid
SMILESCC(=O)Nc1cc([As](=O)(O)O)c(O)cc1Cl
InChIInChI=1S/C8H9AsClNO5/c1-4(12)11-7-2-5(9(14,15)16)8(13)3-6(7)10/h2-3,13H,1H3,(H,11,12)(H2,14,15,16)
InChIKeyGCETUPIHPLBONT-UHFFFAOYSA-N
MW309.54 g/mol
LogP-0.44
Rot. Bonds2

About (5-acetamido-4-chloro-2-hydroxyphenyl)arsonic acid

(5-acetamido-4-chloro-2-hydroxyphenyl)arsonic acid (PubChem CID 174660014) has the molecular formula C8H9AsClNO5 and a molecular weight of 309.54 g/mol. Its IUPAC name is (5-acetamido-4-chloro-2-hydroxyphenyl)arsonic acid.

Molecular Properties

Compound Name(5-acetamido-4-chloro-2-hydroxyphenyl)arsonic acid
PubChem CID174660014
Molecular FormulaC8H9AsClNO5
Molecular Weight309.54 g/mol
Exact Mass308.94
IUPAC Name(5-acetamido-4-chloro-2-hydroxyphenyl)arsonic acid
SMILESCC(=O)Nc1cc([As](=O)(O)O)c(O)cc1Cl
InChIInChI=1S/C8H9AsClNO5/c1-4(12)11-7-2-5(9(14,15)16)8(13)3-6(7)10/h2-3,13H,1H3,(H,11,12)(H2,14,15,16)
InChIKeyGCETUPIHPLBONT-UHFFFAOYSA-N
XLogP-0.44
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.54
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-acetamido-4-chloro-2-hydroxyphenyl)arsonic acid?
The IUPAC name of (5-acetamido-4-chloro-2-hydroxyphenyl)arsonic acid (CID 174660014) is (5-acetamido-4-chloro-2-hydroxyphenyl)arsonic acid.
What is the SMILES notation for (5-acetamido-4-chloro-2-hydroxyphenyl)arsonic acid?
The canonical SMILES for (5-acetamido-4-chloro-2-hydroxyphenyl)arsonic acid is CC(=O)Nc1cc([As](=O)(O)O)c(O)cc1Cl.
What is the InChIKey of (5-acetamido-4-chloro-2-hydroxyphenyl)arsonic acid?
The InChIKey is GCETUPIHPLBONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9AsClNO5/c1-4(12)11-7-2-5(9(14,15)16)8(13)3-6(7)10/h2-3,13H,1H3,(H,11,12)(H2,14,15,16).
What are the key properties of (5-acetamido-4-chloro-2-hydroxyphenyl)arsonic acid?
(5-acetamido-4-chloro-2-hydroxyphenyl)arsonic acid has a molecular weight of 309.54 g/mol, XLogP of -0.44, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetamido-4-chloro-2-hydroxyphenyl)arsonic acid is sourced from PubChem (CID 174660014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).