(3-acetamido-4-hydroxyphenyl)-(3-bromobenzoyl)oxyarsinic acid

C15H13AsBrNO6 — CID 174793571

IUPAC(3-acetamido-4-hydroxyphenyl)-(3-bromobenzoyl)oxyarsinic acid
SMILESCC(=O)Nc1cc([As](=O)(O)OC(=O)c2cccc(Br)c2)ccc1O
InChIInChI=1S/C15H13AsBrNO6/c1-9(19)18-13-8-11(5-6-14(13)20)16(22,23)24-15(21)10-3-2-4-12(17)7-10/h2-8,20H,1H3,(H,18,19)(H,22,23)
InChIKeyRPOFIOWMXPRQON-UHFFFAOYSA-N
MW458.10 g/mol
LogP1.54
Rot. Bonds4

About (3-acetamido-4-hydroxyphenyl)-(3-bromobenzoyl)oxyarsinic acid

(3-acetamido-4-hydroxyphenyl)-(3-bromobenzoyl)oxyarsinic acid (PubChem CID 174793571) has the molecular formula C15H13AsBrNO6 and a molecular weight of 458.10 g/mol. Its IUPAC name is (3-acetamido-4-hydroxyphenyl)-(3-bromobenzoyl)oxyarsinic acid.

Molecular Properties

Compound Name(3-acetamido-4-hydroxyphenyl)-(3-bromobenzoyl)oxyarsinic acid
PubChem CID174793571
Molecular FormulaC15H13AsBrNO6
Molecular Weight458.10 g/mol
Exact Mass456.91
IUPAC Name(3-acetamido-4-hydroxyphenyl)-(3-bromobenzoyl)oxyarsinic acid
SMILESCC(=O)Nc1cc([As](=O)(O)OC(=O)c2cccc(Br)c2)ccc1O
InChIInChI=1S/C15H13AsBrNO6/c1-9(19)18-13-8-11(5-6-14(13)20)16(22,23)24-15(21)10-3-2-4-12(17)7-10/h2-8,20H,1H3,(H,18,19)(H,22,23)
InChIKeyRPOFIOWMXPRQON-UHFFFAOYSA-N
XLogP1.54
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.10
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3-acetamido-4-hydroxyphenyl)-(3-bromobenzoyl)oxyarsinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-acetamido-4-hydroxyphenyl)-(4-methylbenzoyl)oxyarsinic acid
CID 174956523
(3-acetamido-4-hydroxyphenyl)arsonic acid;hydron
CID 174446645
(3-acetamido-4-hydroxyphenyl)-(2-hydroxy-4-phenylbutanoyl)oxyarsinic acid
CID 174605336
(3-acetamido-4-hydroxyphenyl)arsonic acid;N-(2-methylbutyl)benzamide
CID 174311385
(4-acetamido-2-hydroxyphenyl)arsonic acid;3-bromobenzoic acid
CID 175313763
(3-acetamido-4-hydroxyphenyl)-[(4R)-4-(2,4,5-trifluorophenyl)pentanoyl]oxyarsinic acid
CID 174724250
N-(5-bromo-2-hydroxyphenyl)acetamide;N-(5-bromo-2-methoxyphenyl)acetamide
CID 121410401
2-amino-4-bromophenol;N-(5-bromo-2-hydroxyphenyl)acetamide
CID 121267638
3-bromo-N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]benzamide
CID 2205920
(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

Frequently Asked Questions

What is the IUPAC name of (3-acetamido-4-hydroxyphenyl)-(3-bromobenzoyl)oxyarsinic acid?
The IUPAC name of (3-acetamido-4-hydroxyphenyl)-(3-bromobenzoyl)oxyarsinic acid (CID 174793571) is (3-acetamido-4-hydroxyphenyl)-(3-bromobenzoyl)oxyarsinic acid.
What is the SMILES notation for (3-acetamido-4-hydroxyphenyl)-(3-bromobenzoyl)oxyarsinic acid?
The canonical SMILES for (3-acetamido-4-hydroxyphenyl)-(3-bromobenzoyl)oxyarsinic acid is CC(=O)Nc1cc([As](=O)(O)OC(=O)c2cccc(Br)c2)ccc1O.
What is the InChIKey of (3-acetamido-4-hydroxyphenyl)-(3-bromobenzoyl)oxyarsinic acid?
The InChIKey is RPOFIOWMXPRQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13AsBrNO6/c1-9(19)18-13-8-11(5-6-14(13)20)16(22,23)24-15(21)10-3-2-4-12(17)7-10/h2-8,20H,1H3,(H,18,19)(H,22,23).
What are the key properties of (3-acetamido-4-hydroxyphenyl)-(3-bromobenzoyl)oxyarsinic acid?
(3-acetamido-4-hydroxyphenyl)-(3-bromobenzoyl)oxyarsinic acid has a molecular weight of 458.10 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamido-4-hydroxyphenyl)-(3-bromobenzoyl)oxyarsinic acid is sourced from PubChem (CID 174793571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).