(3-acetamido-4-hydroxyphenyl)arsonic acid;4-methylphenol

C15H18AsNO6 — CID 174289113

IUPAC(3-acetamido-4-hydroxyphenyl)arsonic acid;4-methylphenol
SMILESCC(=O)Nc1cc([As](=O)(O)O)ccc1O.Cc1ccc(O)cc1
InChIInChI=1S/C8H10AsNO5.C7H8O/c1-5(11)10-7-4-6(9(13,14)15)2-3-8(7)12;1-6-2-4-7(8)5-3-6/h2-4,12H,1H3,(H,10,11)(H2,13,14,15);2-5,8H,1H3
InChIKeyWREUAYQDISQHBX-UHFFFAOYSA-N
MW383.23 g/mol
LogP0.61
Rot. Bonds2

About (3-acetamido-4-hydroxyphenyl)arsonic acid;4-methylphenol

(3-acetamido-4-hydroxyphenyl)arsonic acid;4-methylphenol (PubChem CID 174289113) has the molecular formula C15H18AsNO6 and a molecular weight of 383.23 g/mol. Its IUPAC name is (3-acetamido-4-hydroxyphenyl)arsonic acid;4-methylphenol.

Molecular Properties

Compound Name(3-acetamido-4-hydroxyphenyl)arsonic acid;4-methylphenol
PubChem CID174289113
Molecular FormulaC15H18AsNO6
Molecular Weight383.23 g/mol
Exact Mass383.04
IUPAC Name(3-acetamido-4-hydroxyphenyl)arsonic acid;4-methylphenol
SMILESCC(=O)Nc1cc([As](=O)(O)O)ccc1O.Cc1ccc(O)cc1
InChIInChI=1S/C8H10AsNO5.C7H8O/c1-5(11)10-7-4-6(9(13,14)15)2-3-8(7)12;1-6-2-4-7(8)5-3-6/h2-4,12H,1H3,(H,10,11)(H2,13,14,15);2-5,8H,1H3
InChIKeyWREUAYQDISQHBX-UHFFFAOYSA-N
XLogP0.61
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.23
LogP ≤ 50.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 174311569
CID 174311569
(3-acetamido-4-hydroxyphenyl)arsonic acid;hydron
CID 174446645
(3-acetamido-4-hydroxyphenyl)arsonic acid;2-aminoacetic acid
CID 174387815
(3-acetamido-4-hydroxyphenyl)-(4-methylbenzoyl)oxyarsinic acid
CID 174956523
(3-acetamido-4-hydroxyphenyl)arsonic acid;2-ethoxycarbonylbutanoic acid
CID 174257876
(3-acetamido-4-hydroxyphenyl)arsonic acid;2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium
CID 174432735
(3-acetamido-4-hydroxyphenyl)arsonic acid;1-hydroxy-2,2,6,6-tetramethylpiperidine
CID 174406515
(3-acetamido-4-hydroxyphenyl)arsonic acid;piperidin-1-ylmethanol
CID 174365729
(3-acetamido-4-hydroxyphenyl)arsonic acid;N-(2-methylbutyl)benzamide
CID 174311385
N-[2,5-dihydroxy-4-(4-methylanilino)phenyl]acetamide
CID 139679936
(6-acetamido-2-amino-3-hydroxyphenyl)arsonic acid
CID 150637413
(3-acetamido-4-hydroxyphenyl)-(3-bromobenzoyl)oxyarsinic acid
CID 174793571

Frequently Asked Questions

What is the IUPAC name of (3-acetamido-4-hydroxyphenyl)arsonic acid;4-methylphenol?
The IUPAC name of (3-acetamido-4-hydroxyphenyl)arsonic acid;4-methylphenol (CID 174289113) is (3-acetamido-4-hydroxyphenyl)arsonic acid;4-methylphenol.
What is the SMILES notation for (3-acetamido-4-hydroxyphenyl)arsonic acid;4-methylphenol?
The canonical SMILES for (3-acetamido-4-hydroxyphenyl)arsonic acid;4-methylphenol is CC(=O)Nc1cc([As](=O)(O)O)ccc1O.Cc1ccc(O)cc1.
What is the InChIKey of (3-acetamido-4-hydroxyphenyl)arsonic acid;4-methylphenol?
The InChIKey is WREUAYQDISQHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10AsNO5.C7H8O/c1-5(11)10-7-4-6(9(13,14)15)2-3-8(7)12;1-6-2-4-7(8)5-3-6/h2-4,12H,1H3,(H,10,11)(H2,13,14,15);2-5,8H,1H3.
What are the key properties of (3-acetamido-4-hydroxyphenyl)arsonic acid;4-methylphenol?
(3-acetamido-4-hydroxyphenyl)arsonic acid;4-methylphenol has a molecular weight of 383.23 g/mol, XLogP of 0.61, 2 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamido-4-hydroxyphenyl)arsonic acid;4-methylphenol is sourced from PubChem (CID 174289113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).