[3-[acetyl(methyl)amino]-4-hydroxyphenyl]arsonic acid

C9H12AsNO5 — CID 174298092

IUPAC[3-[acetyl(methyl)amino]-4-hydroxyphenyl]arsonic acid
SMILESCC(=O)N(C)c1cc([As](=O)(O)O)ccc1O
InChIInChI=1S/C9H12AsNO5/c1-6(12)11(2)8-5-7(10(14,15)16)3-4-9(8)13/h3-5,13H,1-2H3,(H2,14,15,16)
InChIKeyBXJNYJVKMSHYDF-UHFFFAOYSA-N
MW289.12 g/mol
LogP-1.06
Rot. Bonds2

About [3-[acetyl(methyl)amino]-4-hydroxyphenyl]arsonic acid

[3-[acetyl(methyl)amino]-4-hydroxyphenyl]arsonic acid (PubChem CID 174298092) has the molecular formula C9H12AsNO5 and a molecular weight of 289.12 g/mol. Its IUPAC name is [3-[acetyl(methyl)amino]-4-hydroxyphenyl]arsonic acid.

Molecular Properties

Compound Name[3-[acetyl(methyl)amino]-4-hydroxyphenyl]arsonic acid
PubChem CID174298092
Molecular FormulaC9H12AsNO5
Molecular Weight289.12 g/mol
Exact Mass288.99
IUPAC Name[3-[acetyl(methyl)amino]-4-hydroxyphenyl]arsonic acid
SMILESCC(=O)N(C)c1cc([As](=O)(O)O)ccc1O
InChIInChI=1S/C9H12AsNO5/c1-6(12)11(2)8-5-7(10(14,15)16)3-4-9(8)13/h3-5,13H,1-2H3,(H2,14,15,16)
InChIKeyBXJNYJVKMSHYDF-UHFFFAOYSA-N
XLogP-1.06
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.12
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 [3-[acetyl(methyl)amino]-4-hydroxyphenyl]arsonic acid?
The IUPAC name of [3-[acetyl(methyl)amino]-4-hydroxyphenyl]arsonic acid (CID 174298092) is [3-[acetyl(methyl)amino]-4-hydroxyphenyl]arsonic acid.
What is the SMILES notation for [3-[acetyl(methyl)amino]-4-hydroxyphenyl]arsonic acid?
The canonical SMILES for [3-[acetyl(methyl)amino]-4-hydroxyphenyl]arsonic acid is CC(=O)N(C)c1cc([As](=O)(O)O)ccc1O.
What is the InChIKey of [3-[acetyl(methyl)amino]-4-hydroxyphenyl]arsonic acid?
The InChIKey is BXJNYJVKMSHYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12AsNO5/c1-6(12)11(2)8-5-7(10(14,15)16)3-4-9(8)13/h3-5,13H,1-2H3,(H2,14,15,16).
What are the key properties of [3-[acetyl(methyl)amino]-4-hydroxyphenyl]arsonic acid?
[3-[acetyl(methyl)amino]-4-hydroxyphenyl]arsonic acid has a molecular weight of 289.12 g/mol, XLogP of -1.06, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[acetyl(methyl)amino]-4-hydroxyphenyl]arsonic acid is sourced from PubChem (CID 174298092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).