(2-acetamidophenyl)-hydroperoxyarsinic acid;2-bromo-5-nitropyridine

C13H13AsBrN3O7 — CID 174425311

IUPAC(2-acetamidophenyl)-hydroperoxyarsinic acid;2-bromo-5-nitropyridine
SMILESCC(=O)Nc1ccccc1[As](=O)(O)OO.O=[N+]([O-])c1ccc(Br)nc1
InChIInChI=1S/C8H10AsNO5.C5H3BrN2O2/c1-6(11)10-8-5-3-2-4-7(8)9(12,13)15-14;6-5-2-1-4(3-7-5)8(9)10/h2-5,14H,1H3,(H,10,11)(H,12,13);1-3H
InChIKeyDVQOJSXWZFPXDH-UHFFFAOYSA-N
MW478.09 g/mol
LogP1.46
Rot. Bonds4

About (2-acetamidophenyl)-hydroperoxyarsinic acid;2-bromo-5-nitropyridine

(2-acetamidophenyl)-hydroperoxyarsinic acid;2-bromo-5-nitropyridine (PubChem CID 174425311) has the molecular formula C13H13AsBrN3O7 and a molecular weight of 478.09 g/mol. Its IUPAC name is (2-acetamidophenyl)-hydroperoxyarsinic acid;2-bromo-5-nitropyridine.

Molecular Properties

Compound Name(2-acetamidophenyl)-hydroperoxyarsinic acid;2-bromo-5-nitropyridine
PubChem CID174425311
Molecular FormulaC13H13AsBrN3O7
Molecular Weight478.09 g/mol
Exact Mass476.92
IUPAC Name(2-acetamidophenyl)-hydroperoxyarsinic acid;2-bromo-5-nitropyridine
SMILESCC(=O)Nc1ccccc1[As](=O)(O)OO.O=[N+]([O-])c1ccc(Br)nc1
InChIInChI=1S/C8H10AsNO5.C5H3BrN2O2/c1-6(11)10-8-5-3-2-4-7(8)9(12,13)15-14;6-5-2-1-4(3-7-5)8(9)10/h2-5,14H,1H3,(H,10,11)(H,12,13);1-3H
InChIKeyDVQOJSXWZFPXDH-UHFFFAOYSA-N
XLogP1.46
TPSA151.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.09
LogP ≤ 51.46
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(2-acetamidophenyl)-hydroperoxyarsinic acid;(4-nitrophenyl)-phenylmethanone
CID 174916439
(2-acetamidophenyl)-hydroperoxyarsinic acid;3-methyl-5-nitrobenzoic acid
CID 174556864
(2-acetamidophenyl)-hydroperoxyarsinic acid;3-methoxypropanoic acid
CID 174902102
(2-acetamidophenyl)-hydroperoxyarsinic acid;6-chloro-7H-purine
CID 174302101
(3-acetamido-2-hydroxyphenyl)arsonic acid;N,N-dimethyl-4-nitroaniline
CID 174249909
N-(2-acetamidophenyl)-4-nitrobenzamide
CID 3737317
(2-acetamidophenyl) 4-nitrobenzenesulfonate
CID 26947571
N-(2-bromo-3-nitrophenyl)acetamide
CID 68518148
(4-acetamidophenyl)-hydroperoxyarsinic acid;1-nitro-3-phenylbenzene
CID 174301348
(2-acetamidophenyl)-hydroperoxyarsinic acid;N-(3,4-dimethoxyphenyl)-N-methylbenzamide
CID 174704193
N-(6-bromo-3-pyridinyl)-2-methoxy-4-nitrobenzamide
CID 106509645
N-(2-methylphenyl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide
CID 124594955

Frequently Asked Questions

What is the IUPAC name of (2-acetamidophenyl)-hydroperoxyarsinic acid;2-bromo-5-nitropyridine?
The IUPAC name of (2-acetamidophenyl)-hydroperoxyarsinic acid;2-bromo-5-nitropyridine (CID 174425311) is (2-acetamidophenyl)-hydroperoxyarsinic acid;2-bromo-5-nitropyridine.
What is the SMILES notation for (2-acetamidophenyl)-hydroperoxyarsinic acid;2-bromo-5-nitropyridine?
The canonical SMILES for (2-acetamidophenyl)-hydroperoxyarsinic acid;2-bromo-5-nitropyridine is CC(=O)Nc1ccccc1[As](=O)(O)OO.O=[N+]([O-])c1ccc(Br)nc1.
What is the InChIKey of (2-acetamidophenyl)-hydroperoxyarsinic acid;2-bromo-5-nitropyridine?
The InChIKey is DVQOJSXWZFPXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10AsNO5.C5H3BrN2O2/c1-6(11)10-8-5-3-2-4-7(8)9(12,13)15-14;6-5-2-1-4(3-7-5)8(9)10/h2-5,14H,1H3,(H,10,11)(H,12,13);1-3H.
What are the key properties of (2-acetamidophenyl)-hydroperoxyarsinic acid;2-bromo-5-nitropyridine?
(2-acetamidophenyl)-hydroperoxyarsinic acid;2-bromo-5-nitropyridine has a molecular weight of 478.09 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamidophenyl)-hydroperoxyarsinic acid;2-bromo-5-nitropyridine is sourced from PubChem (CID 174425311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).