(2-acetamidophenyl)-hydroperoxyarsinic acid;(3-chlorophenyl)boronic acid;2,3-dimethylbutane-2,3-diol

C20H30AsBClNO9 — CID 174674471

IUPAC(2-acetamidophenyl)-hydroperoxyarsinic acid;(3-chlorophenyl)boronic acid;2,3-dimethylbutane-2,3-diol
SMILESCC(=O)Nc1ccccc1[As](=O)(O)OO.CC(C)(O)C(C)(C)O.OB(O)c1cccc(Cl)c1
InChIInChI=1S/C8H10AsNO5.C6H6BClO2.C6H14O2/c1-6(11)10-8-5-3-2-4-7(8)9(12,13)15-14;8-6-3-1-2-5(4-6)7(9)10;1-5(2,7)6(3,4)8/h2-5,14H,1H3,(H,10,11)(H,12,13);1-4,9-10H;7-8H,1-4H3
InChIKeyVVTAYRKLMRFRMD-UHFFFAOYSA-N
MW549.65 g/mol
LogP0.25
Rot. Bonds5

About (2-acetamidophenyl)-hydroperoxyarsinic acid;(3-chlorophenyl)boronic acid;2,3-dimethylbutane-2,3-diol

(2-acetamidophenyl)-hydroperoxyarsinic acid;(3-chlorophenyl)boronic acid;2,3-dimethylbutane-2,3-diol (PubChem CID 174674471) has the molecular formula C20H30AsBClNO9 and a molecular weight of 549.65 g/mol. Its IUPAC name is (2-acetamidophenyl)-hydroperoxyarsinic acid;(3-chlorophenyl)boronic acid;2,3-dimethylbutane-2,3-diol.

Molecular Properties

Compound Name(2-acetamidophenyl)-hydroperoxyarsinic acid;(3-chlorophenyl)boronic acid;2,3-dimethylbutane-2,3-diol
PubChem CID174674471
Molecular FormulaC20H30AsBClNO9
Molecular Weight549.65 g/mol
Exact Mass549.09
IUPAC Name(2-acetamidophenyl)-hydroperoxyarsinic acid;(3-chlorophenyl)boronic acid;2,3-dimethylbutane-2,3-diol
SMILESCC(=O)Nc1ccccc1[As](=O)(O)OO.CC(C)(O)C(C)(C)O.OB(O)c1cccc(Cl)c1
InChIInChI=1S/C8H10AsNO5.C6H6BClO2.C6H14O2/c1-6(11)10-8-5-3-2-4-7(8)9(12,13)15-14;8-6-3-1-2-5(4-6)7(9)10;1-5(2,7)6(3,4)8/h2-5,14H,1H3,(H,10,11)(H,12,13);1-4,9-10H;7-8H,1-4H3
InChIKeyVVTAYRKLMRFRMD-UHFFFAOYSA-N
XLogP0.25
TPSA176.78 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.65
LogP ≤ 50.25
H-Bond Donors ≤ 57
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'}

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Frequently Asked Questions

What is the IUPAC name of (2-acetamidophenyl)-hydroperoxyarsinic acid;(3-chlorophenyl)boronic acid;2,3-dimethylbutane-2,3-diol?
The IUPAC name of (2-acetamidophenyl)-hydroperoxyarsinic acid;(3-chlorophenyl)boronic acid;2,3-dimethylbutane-2,3-diol (CID 174674471) is (2-acetamidophenyl)-hydroperoxyarsinic acid;(3-chlorophenyl)boronic acid;2,3-dimethylbutane-2,3-diol.
What is the SMILES notation for (2-acetamidophenyl)-hydroperoxyarsinic acid;(3-chlorophenyl)boronic acid;2,3-dimethylbutane-2,3-diol?
The canonical SMILES for (2-acetamidophenyl)-hydroperoxyarsinic acid;(3-chlorophenyl)boronic acid;2,3-dimethylbutane-2,3-diol is CC(=O)Nc1ccccc1[As](=O)(O)OO.CC(C)(O)C(C)(C)O.OB(O)c1cccc(Cl)c1.
What is the InChIKey of (2-acetamidophenyl)-hydroperoxyarsinic acid;(3-chlorophenyl)boronic acid;2,3-dimethylbutane-2,3-diol?
The InChIKey is VVTAYRKLMRFRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10AsNO5.C6H6BClO2.C6H14O2/c1-6(11)10-8-5-3-2-4-7(8)9(12,13)15-14;8-6-3-1-2-5(4-6)7(9)10;1-5(2,7)6(3,4)8/h2-5,14H,1H3,(H,10,11)(H,12,13);1-4,9-10H;7-8H,1-4H3.
What are the key properties of (2-acetamidophenyl)-hydroperoxyarsinic acid;(3-chlorophenyl)boronic acid;2,3-dimethylbutane-2,3-diol?
(2-acetamidophenyl)-hydroperoxyarsinic acid;(3-chlorophenyl)boronic acid;2,3-dimethylbutane-2,3-diol has a molecular weight of 549.65 g/mol, XLogP of 0.25, 5 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamidophenyl)-hydroperoxyarsinic acid;(3-chlorophenyl)boronic acid;2,3-dimethylbutane-2,3-diol is sourced from PubChem (CID 174674471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).