(2-acetamidophenyl)-hydroperoxyarsinic acid;methyl 3-acetyloxybenzoate

C18H20AsNO9 — CID 174434185

IUPAC(2-acetamidophenyl)-hydroperoxyarsinic acid;methyl 3-acetyloxybenzoate
SMILESCC(=O)Nc1ccccc1[As](=O)(O)OO.COC(=O)c1cccc(OC(C)=O)c1
InChIInChI=1S/C10H10O4.C8H10AsNO5/c1-7(11)14-9-5-3-4-8(6-9)10(12)13-2;1-6(11)10-8-5-3-2-4-7(8)9(12,13)15-14/h3-6H,1-2H3;2-5,14H,1H3,(H,10,11)(H,12,13)
InChIKeyGHBHIOWFUMAFEC-UHFFFAOYSA-N
MW469.28 g/mol
LogP1.10
Rot. Bonds5

About (2-acetamidophenyl)-hydroperoxyarsinic acid;methyl 3-acetyloxybenzoate

(2-acetamidophenyl)-hydroperoxyarsinic acid;methyl 3-acetyloxybenzoate (PubChem CID 174434185) has the molecular formula C18H20AsNO9 and a molecular weight of 469.28 g/mol. Its IUPAC name is (2-acetamidophenyl)-hydroperoxyarsinic acid;methyl 3-acetyloxybenzoate.

Molecular Properties

Compound Name(2-acetamidophenyl)-hydroperoxyarsinic acid;methyl 3-acetyloxybenzoate
PubChem CID174434185
Molecular FormulaC18H20AsNO9
Molecular Weight469.28 g/mol
Exact Mass469.04
IUPAC Name(2-acetamidophenyl)-hydroperoxyarsinic acid;methyl 3-acetyloxybenzoate
SMILESCC(=O)Nc1ccccc1[As](=O)(O)OO.COC(=O)c1cccc(OC(C)=O)c1
InChIInChI=1S/C10H10O4.C8H10AsNO5/c1-7(11)14-9-5-3-4-8(6-9)10(12)13-2;1-6(11)10-8-5-3-2-4-7(8)9(12,13)15-14/h3-6H,1-2H3;2-5,14H,1H3,(H,10,11)(H,12,13)
InChIKeyGHBHIOWFUMAFEC-UHFFFAOYSA-N
XLogP1.10
TPSA148.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.28
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 3-acetyloxybenzoate
CID 577969
(3-acetamidophenyl)-hydroperoxyarsinic acid;methyl 4-acetyloxybenzoate
CID 174384601
(2-acetamidophenyl)-hydroperoxyarsinic acid;N-(3,4-dimethoxyphenyl)-N-methylbenzamide
CID 174704193
methyl 3-(3-acetyloxyphenyl)iodanuidylbenzoate
CID 58887058
[3-[[2-[(3-acetamidobenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108928042
(2-acetamidophenyl)-hydroperoxyarsinic acid;2-(2-phenylethyl)propanedioic acid
CID 174952648
methyl 3-carbamoyloxybenzoate
CID 795113
(2-acetamidophenyl)-hydroperoxyarsinic acid;(3-chlorophenyl)boronic acid;2,3-dimethylbutane-2,3-diol
CID 174674471
hydrazinyl 3-acetyloxybenzoate
CID 70292592
[3-[[2-[(4-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108927976
(2-acetamidophenyl)-hydroperoxyarsinic acid;3-amino-4-hydroxybenzenesulfonic acid
CID 174417587
(3-methoxycarbonylphenyl) naphthalene-2-carboxylate
CID 7924245

Frequently Asked Questions

What is the IUPAC name of (2-acetamidophenyl)-hydroperoxyarsinic acid;methyl 3-acetyloxybenzoate?
The IUPAC name of (2-acetamidophenyl)-hydroperoxyarsinic acid;methyl 3-acetyloxybenzoate (CID 174434185) is (2-acetamidophenyl)-hydroperoxyarsinic acid;methyl 3-acetyloxybenzoate.
What is the SMILES notation for (2-acetamidophenyl)-hydroperoxyarsinic acid;methyl 3-acetyloxybenzoate?
The canonical SMILES for (2-acetamidophenyl)-hydroperoxyarsinic acid;methyl 3-acetyloxybenzoate is CC(=O)Nc1ccccc1[As](=O)(O)OO.COC(=O)c1cccc(OC(C)=O)c1.
What is the InChIKey of (2-acetamidophenyl)-hydroperoxyarsinic acid;methyl 3-acetyloxybenzoate?
The InChIKey is GHBHIOWFUMAFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4.C8H10AsNO5/c1-7(11)14-9-5-3-4-8(6-9)10(12)13-2;1-6(11)10-8-5-3-2-4-7(8)9(12,13)15-14/h3-6H,1-2H3;2-5,14H,1H3,(H,10,11)(H,12,13).
What are the key properties of (2-acetamidophenyl)-hydroperoxyarsinic acid;methyl 3-acetyloxybenzoate?
(2-acetamidophenyl)-hydroperoxyarsinic acid;methyl 3-acetyloxybenzoate has a molecular weight of 469.28 g/mol, XLogP of 1.10, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamidophenyl)-hydroperoxyarsinic acid;methyl 3-acetyloxybenzoate is sourced from PubChem (CID 174434185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).