(3-acetamidophenyl)-hydroperoxyarsinic acid;methyl 4-acetyloxybenzoate

C18H20AsNO9 — CID 174384601

IUPAC(3-acetamidophenyl)-hydroperoxyarsinic acid;methyl 4-acetyloxybenzoate
SMILESCC(=O)Nc1cccc([As](=O)(O)OO)c1.COC(=O)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C10H10O4.C8H10AsNO5/c1-7(11)14-9-5-3-8(4-6-9)10(12)13-2;1-6(11)10-8-4-2-3-7(5-8)9(12,13)15-14/h3-6H,1-2H3;2-5,14H,1H3,(H,10,11)(H,12,13)
InChIKeyXADODTLRTIHHEF-UHFFFAOYSA-N
MW469.28 g/mol
LogP1.10
Rot. Bonds5

About (3-acetamidophenyl)-hydroperoxyarsinic acid;methyl 4-acetyloxybenzoate

(3-acetamidophenyl)-hydroperoxyarsinic acid;methyl 4-acetyloxybenzoate (PubChem CID 174384601) has the molecular formula C18H20AsNO9 and a molecular weight of 469.28 g/mol. Its IUPAC name is (3-acetamidophenyl)-hydroperoxyarsinic acid;methyl 4-acetyloxybenzoate.

Molecular Properties

Compound Name(3-acetamidophenyl)-hydroperoxyarsinic acid;methyl 4-acetyloxybenzoate
PubChem CID174384601
Molecular FormulaC18H20AsNO9
Molecular Weight469.28 g/mol
Exact Mass469.04
IUPAC Name(3-acetamidophenyl)-hydroperoxyarsinic acid;methyl 4-acetyloxybenzoate
SMILESCC(=O)Nc1cccc([As](=O)(O)OO)c1.COC(=O)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C10H10O4.C8H10AsNO5/c1-7(11)14-9-5-3-8(4-6-9)10(12)13-2;1-6(11)10-8-4-2-3-7(5-8)9(12,13)15-14/h3-6H,1-2H3;2-5,14H,1H3,(H,10,11)(H,12,13)
InChIKeyXADODTLRTIHHEF-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

(3-acetamidophenyl)-hydroperoxyarsinic acid;ethylbenzene
CID 174705794
(3-acetamidophenyl)-hydroperoxyarsinic acid;N-ethylaniline
CID 174596759
(3-acetamidophenyl)-hydroperoxyarsinic acid;1-fluoro-3-methylbenzene
CID 174756554
(3-acetamidophenyl)-hydroperoxyarsinic acid;2,4,6-trimethylaniline
CID 174696638
(3-acetamidophenyl)-hydroperoxyarsinic acid;6-amino-1H-pyrimidine-2,4-dione
CID 174495207
(2-acetamidophenyl)-hydroperoxyarsinic acid;methyl 3-acetyloxybenzoate
CID 174434185
(4-methoxycarbonylphenyl) 4-acetamidobenzoate
CID 7761360
[(3-acetamidophenyl)-hydroperoxyarsoryl] hypobromite
CID 175320469
N-[3-[aminooxy(hydroperoxy)arsoryl]phenyl]acetamide
CID 174408278
(3-acetamidophenyl)-hydroperoxyarsinic acid;1-(4-nitrophenyl)pyrrolidine
CID 174249619
methyl 3-acetyloxybenzoate
CID 577969
(4-methylphenyl) 3-acetamidobenzoate
CID 47098191

Frequently Asked Questions

What is the IUPAC name of (3-acetamidophenyl)-hydroperoxyarsinic acid;methyl 4-acetyloxybenzoate?
The IUPAC name of (3-acetamidophenyl)-hydroperoxyarsinic acid;methyl 4-acetyloxybenzoate (CID 174384601) is (3-acetamidophenyl)-hydroperoxyarsinic acid;methyl 4-acetyloxybenzoate.
What is the SMILES notation for (3-acetamidophenyl)-hydroperoxyarsinic acid;methyl 4-acetyloxybenzoate?
The canonical SMILES for (3-acetamidophenyl)-hydroperoxyarsinic acid;methyl 4-acetyloxybenzoate is CC(=O)Nc1cccc([As](=O)(O)OO)c1.COC(=O)c1ccc(OC(C)=O)cc1.
What is the InChIKey of (3-acetamidophenyl)-hydroperoxyarsinic acid;methyl 4-acetyloxybenzoate?
The InChIKey is XADODTLRTIHHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4.C8H10AsNO5/c1-7(11)14-9-5-3-8(4-6-9)10(12)13-2;1-6(11)10-8-4-2-3-7(5-8)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 (3-acetamidophenyl)-hydroperoxyarsinic acid;methyl 4-acetyloxybenzoate?
(3-acetamidophenyl)-hydroperoxyarsinic acid;methyl 4-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 (3-acetamidophenyl)-hydroperoxyarsinic acid;methyl 4-acetyloxybenzoate is sourced from PubChem (CID 174384601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).