(2-acetamido-3-hydroxyphenyl)arsonic acid;2-nitrobenzoic acid

C15H15AsN2O9 — CID 174786289

IUPAC(2-acetamido-3-hydroxyphenyl)arsonic acid;2-nitrobenzoic acid
SMILESCC(=O)Nc1c(O)cccc1[As](=O)(O)O.O=C(O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H10AsNO5.C7H5NO4/c1-5(11)10-8-6(9(13,14)15)3-2-4-7(8)12;9-7(10)5-3-1-2-4-6(5)8(11)12/h2-4,12H,1H3,(H,10,11)(H2,13,14,15);1-4H,(H,9,10)
InChIKeyFPXQOCKBPURVMZ-UHFFFAOYSA-N
MW442.21 g/mol
LogP0.20
Rot. Bonds4

About (2-acetamido-3-hydroxyphenyl)arsonic acid;2-nitrobenzoic acid

(2-acetamido-3-hydroxyphenyl)arsonic acid;2-nitrobenzoic acid (PubChem CID 174786289) has the molecular formula C15H15AsN2O9 and a molecular weight of 442.21 g/mol. Its IUPAC name is (2-acetamido-3-hydroxyphenyl)arsonic acid;2-nitrobenzoic acid.

Molecular Properties

Compound Name(2-acetamido-3-hydroxyphenyl)arsonic acid;2-nitrobenzoic acid
PubChem CID174786289
Molecular FormulaC15H15AsN2O9
Molecular Weight442.21 g/mol
Exact Mass442.00
IUPAC Name(2-acetamido-3-hydroxyphenyl)arsonic acid;2-nitrobenzoic acid
SMILESCC(=O)Nc1c(O)cccc1[As](=O)(O)O.O=C(O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H10AsNO5.C7H5NO4/c1-5(11)10-8-6(9(13,14)15)3-2-4-7(8)12;9-7(10)5-3-1-2-4-6(5)8(11)12/h2-4,12H,1H3,(H,10,11)(H2,13,14,15);1-4H,(H,9,10)
InChIKeyFPXQOCKBPURVMZ-UHFFFAOYSA-N
XLogP0.20
TPSA187.30 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.21
LogP ≤ 50.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2-acetamido-3-hydroxyphenyl)arsonic acid;2-nitrobenzoic acid?
The IUPAC name of (2-acetamido-3-hydroxyphenyl)arsonic acid;2-nitrobenzoic acid (CID 174786289) is (2-acetamido-3-hydroxyphenyl)arsonic acid;2-nitrobenzoic acid.
What is the SMILES notation for (2-acetamido-3-hydroxyphenyl)arsonic acid;2-nitrobenzoic acid?
The canonical SMILES for (2-acetamido-3-hydroxyphenyl)arsonic acid;2-nitrobenzoic acid is CC(=O)Nc1c(O)cccc1[As](=O)(O)O.O=C(O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-acetamido-3-hydroxyphenyl)arsonic acid;2-nitrobenzoic acid?
The InChIKey is FPXQOCKBPURVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10AsNO5.C7H5NO4/c1-5(11)10-8-6(9(13,14)15)3-2-4-7(8)12;9-7(10)5-3-1-2-4-6(5)8(11)12/h2-4,12H,1H3,(H,10,11)(H2,13,14,15);1-4H,(H,9,10).
What are the key properties of (2-acetamido-3-hydroxyphenyl)arsonic acid;2-nitrobenzoic acid?
(2-acetamido-3-hydroxyphenyl)arsonic acid;2-nitrobenzoic acid has a molecular weight of 442.21 g/mol, XLogP of 0.20, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamido-3-hydroxyphenyl)arsonic acid;2-nitrobenzoic acid is sourced from PubChem (CID 174786289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).