(4-acetamidophenyl)-hydroperoxyarsinic acid;methyl 3,6-dichloropyridine-2-carboxylate

C15H15AsCl2N2O7 — CID 174778198

IUPAC(4-acetamidophenyl)-hydroperoxyarsinic acid;methyl 3,6-dichloropyridine-2-carboxylate
SMILESCC(=O)Nc1ccc([As](=O)(O)OO)cc1.COC(=O)c1nc(Cl)ccc1Cl
InChIInChI=1S/C8H10AsNO5.C7H5Cl2NO2/c1-6(11)10-8-4-2-7(3-5-8)9(12,13)15-14;1-12-7(11)6-4(8)2-3-5(9)10-6/h2-5,14H,1H3,(H,10,11)(H,12,13);2-3H,1H3
InChIKeyJDBXEMWESCQIEJ-UHFFFAOYSA-N
MW481.12 g/mol
LogP1.88
Rot. Bonds4

About (4-acetamidophenyl)-hydroperoxyarsinic acid;methyl 3,6-dichloropyridine-2-carboxylate

(4-acetamidophenyl)-hydroperoxyarsinic acid;methyl 3,6-dichloropyridine-2-carboxylate (PubChem CID 174778198) has the molecular formula C15H15AsCl2N2O7 and a molecular weight of 481.12 g/mol. Its IUPAC name is (4-acetamidophenyl)-hydroperoxyarsinic acid;methyl 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name(4-acetamidophenyl)-hydroperoxyarsinic acid;methyl 3,6-dichloropyridine-2-carboxylate
PubChem CID174778198
Molecular FormulaC15H15AsCl2N2O7
Molecular Weight481.12 g/mol
Exact Mass479.95
IUPAC Name(4-acetamidophenyl)-hydroperoxyarsinic acid;methyl 3,6-dichloropyridine-2-carboxylate
SMILESCC(=O)Nc1ccc([As](=O)(O)OO)cc1.COC(=O)c1nc(Cl)ccc1Cl
InChIInChI=1S/C8H10AsNO5.C7H5Cl2NO2/c1-6(11)10-8-4-2-7(3-5-8)9(12,13)15-14;1-12-7(11)6-4(8)2-3-5(9)10-6/h2-5,14H,1H3,(H,10,11)(H,12,13);2-3H,1H3
InChIKeyJDBXEMWESCQIEJ-UHFFFAOYSA-N
XLogP1.88
TPSA135.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.12
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(4-acetamidophenyl)-hydroperoxyarsinic acid;3-chloro-6-(1,3-thiazol-2-yl)pyridine-2-carboxylic acid
CID 174417095
(4-acetamidophenyl)-hydroperoxyarsinic acid;2-phenylacetic acid
CID 174468016
methyl 3-chloro-6-nitropyridine-2-carboxylate
CID 130837719
methyl 6-chloro-3-(3,4-dichlorophenyl)pyridine-2-carboxylate
CID 133088044
methyl 6-chloro-3-(2,5-dichlorophenyl)pyridine-2-carboxylate
CID 133088306
(4-acetamidophenyl)-hydroperoxyarsinic acid;1-nitro-3-phenylbenzene
CID 174301348
[2-(3,4-dichloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 3644407
[2-(4-chloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2485209
methyl 6-chloro-3-nitropyridine-2-carboxylate
CID 122129855
[4-[(2-chlorobenzoyl)amino]phenyl] 3,6-dichloropyridine-2-carboxylate
CID 26645827
N-[4-[(6-chloro-2-methyl-3-pyridinyl)oxy]phenyl]acetamide
CID 82225235
[(4-acetamidophenyl)-hydroperoxyarsoryl] hypofluorite
CID 174927143

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl)-hydroperoxyarsinic acid;methyl 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of (4-acetamidophenyl)-hydroperoxyarsinic acid;methyl 3,6-dichloropyridine-2-carboxylate (CID 174778198) is (4-acetamidophenyl)-hydroperoxyarsinic acid;methyl 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for (4-acetamidophenyl)-hydroperoxyarsinic acid;methyl 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for (4-acetamidophenyl)-hydroperoxyarsinic acid;methyl 3,6-dichloropyridine-2-carboxylate is CC(=O)Nc1ccc([As](=O)(O)OO)cc1.COC(=O)c1nc(Cl)ccc1Cl.
What is the InChIKey of (4-acetamidophenyl)-hydroperoxyarsinic acid;methyl 3,6-dichloropyridine-2-carboxylate?
The InChIKey is JDBXEMWESCQIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10AsNO5.C7H5Cl2NO2/c1-6(11)10-8-4-2-7(3-5-8)9(12,13)15-14;1-12-7(11)6-4(8)2-3-5(9)10-6/h2-5,14H,1H3,(H,10,11)(H,12,13);2-3H,1H3.
What are the key properties of (4-acetamidophenyl)-hydroperoxyarsinic acid;methyl 3,6-dichloropyridine-2-carboxylate?
(4-acetamidophenyl)-hydroperoxyarsinic acid;methyl 3,6-dichloropyridine-2-carboxylate has a molecular weight of 481.12 g/mol, XLogP of 1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl)-hydroperoxyarsinic acid;methyl 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 174778198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).