sodium [4-[(2-amino-2-oxoethyl)amino]phenyl]-hydroxyarsinate

C8H10AsN2NaO4 — CID 23665572

IUPACsodium [4-[(2-amino-2-oxoethyl)amino]phenyl]-hydroxyarsinate
SMILESNC(=O)CNc1ccc([As](=O)([O-])O)cc1.[Na+]
InChIInChI=1S/C8H11AsN2O4.Na/c10-8(12)5-11-7-3-1-6(2-4-7)9(13,14)15;/h1-4,11H,5H2,(H2,10,12)(H2,13,14,15);/q;+1/p-1
InChIKeyUEYIAABRKWHXJV-UHFFFAOYSA-M
MW296.09 g/mol
LogP-5.48
Rot. Bonds4

About sodium [4-[(2-amino-2-oxoethyl)amino]phenyl]-hydroxyarsinate

sodium [4-[(2-amino-2-oxoethyl)amino]phenyl]-hydroxyarsinate (PubChem CID 23665572) has the molecular formula C8H10AsN2NaO4 and a molecular weight of 296.09 g/mol. Its IUPAC name is sodium [4-[(2-amino-2-oxoethyl)amino]phenyl]-hydroxyarsinate.

Molecular Properties

Compound Namesodium [4-[(2-amino-2-oxoethyl)amino]phenyl]-hydroxyarsinate
PubChem CID23665572
Molecular FormulaC8H10AsN2NaO4
Molecular Weight296.09 g/mol
Exact Mass295.98
IUPAC Namesodium [4-[(2-amino-2-oxoethyl)amino]phenyl]-hydroxyarsinate
SMILESNC(=O)CNc1ccc([As](=O)([O-])O)cc1.[Na+]
InChIInChI=1S/C8H11AsN2O4.Na/c10-8(12)5-11-7-3-1-6(2-4-7)9(13,14)15;/h1-4,11H,5H2,(H2,10,12)(H2,13,14,15);/q;+1/p-1
InChIKeyUEYIAABRKWHXJV-UHFFFAOYSA-M
XLogP-5.48
TPSA115.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.09
LogP ≤ 5-5.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 sodium [4-[(2-amino-2-oxoethyl)amino]phenyl]-hydroxyarsinate?
The IUPAC name of sodium [4-[(2-amino-2-oxoethyl)amino]phenyl]-hydroxyarsinate (CID 23665572) is sodium [4-[(2-amino-2-oxoethyl)amino]phenyl]-hydroxyarsinate.
What is the SMILES notation for sodium [4-[(2-amino-2-oxoethyl)amino]phenyl]-hydroxyarsinate?
The canonical SMILES for sodium [4-[(2-amino-2-oxoethyl)amino]phenyl]-hydroxyarsinate is NC(=O)CNc1ccc([As](=O)([O-])O)cc1.[Na+].
What is the InChIKey of sodium [4-[(2-amino-2-oxoethyl)amino]phenyl]-hydroxyarsinate?
The InChIKey is UEYIAABRKWHXJV-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11AsN2O4.Na/c10-8(12)5-11-7-3-1-6(2-4-7)9(13,14)15;/h1-4,11H,5H2,(H2,10,12)(H2,13,14,15);/q;+1/p-1.
What are the key properties of sodium [4-[(2-amino-2-oxoethyl)amino]phenyl]-hydroxyarsinate?
sodium [4-[(2-amino-2-oxoethyl)amino]phenyl]-hydroxyarsinate has a molecular weight of 296.09 g/mol, XLogP of -5.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [4-[(2-amino-2-oxoethyl)amino]phenyl]-hydroxyarsinate is sourced from PubChem (CID 23665572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).