[4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]phenyl]arsonic acid

C9H9AsN4O5 — CID 24833865

IUPAC[4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]phenyl]arsonic acid
SMILESO=c1nc(Nc2ccc([As](=O)(O)O)cc2)[nH]c(=O)[nH]1
InChIInChI=1S/C9H9AsN4O5/c15-8-12-7(13-9(16)14-8)11-6-3-1-5(2-4-6)10(17,18)19/h1-4H,(H2,17,18,19)(H3,11,12,13,14,15,16)
InChIKeyJSMGOWJQYQTJOH-UHFFFAOYSA-N
MW328.12 g/mol
LogP-2.24
Rot. Bonds3

About [4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]phenyl]arsonic acid

[4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]phenyl]arsonic acid (PubChem CID 24833865) has the molecular formula C9H9AsN4O5 and a molecular weight of 328.12 g/mol. Its IUPAC name is [4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]phenyl]arsonic acid.

Molecular Properties

Compound Name[4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]phenyl]arsonic acid
PubChem CID24833865
Molecular FormulaC9H9AsN4O5
Molecular Weight328.12 g/mol
Exact Mass327.98
IUPAC Name[4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]phenyl]arsonic acid
SMILESO=c1nc(Nc2ccc([As](=O)(O)O)cc2)[nH]c(=O)[nH]1
InChIInChI=1S/C9H9AsN4O5/c15-8-12-7(13-9(16)14-8)11-6-3-1-5(2-4-6)10(17,18)19/h1-4H,(H2,17,18,19)(H3,11,12,13,14,15,16)
InChIKeyJSMGOWJQYQTJOH-UHFFFAOYSA-N
XLogP-2.24
TPSA148.17 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.12
LogP ≤ 5-2.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]phenyl]arsonic acid?
The IUPAC name of [4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]phenyl]arsonic acid (CID 24833865) is [4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]phenyl]arsonic acid.
What is the SMILES notation for [4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]phenyl]arsonic acid?
The canonical SMILES for [4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]phenyl]arsonic acid is O=c1nc(Nc2ccc([As](=O)(O)O)cc2)[nH]c(=O)[nH]1.
What is the InChIKey of [4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]phenyl]arsonic acid?
The InChIKey is JSMGOWJQYQTJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9AsN4O5/c15-8-12-7(13-9(16)14-8)11-6-3-1-5(2-4-6)10(17,18)19/h1-4H,(H2,17,18,19)(H3,11,12,13,14,15,16).
What are the key properties of [4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]phenyl]arsonic acid?
[4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]phenyl]arsonic acid has a molecular weight of 328.12 g/mol, XLogP of -2.24, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]phenyl]arsonic acid is sourced from PubChem (CID 24833865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).