sodium 2-anilinoacetate

C8H8NNaO2 — CID 23670854

IUPACsodium 2-anilinoacetate
SMILESO=C([O-])CNc1ccccc1.[Na+]
InChIInChI=1S/C8H9NO2.Na/c10-8(11)6-9-7-4-2-1-3-5-7;/h1-5,9H,6H2,(H,10,11);/q;+1/p-1
InChIKeyYEMGQZDWLLBIEY-UHFFFAOYSA-M
MW173.15 g/mol
LogP-3.15
Rot. Bonds3

About sodium 2-anilinoacetate

sodium 2-anilinoacetate (PubChem CID 23670854) has the molecular formula C8H8NNaO2 and a molecular weight of 173.15 g/mol. Its IUPAC name is sodium 2-anilinoacetate.

Molecular Properties

Compound Namesodium 2-anilinoacetate
PubChem CID23670854
Molecular FormulaC8H8NNaO2
Molecular Weight173.15 g/mol
Exact Mass173.05
IUPAC Namesodium 2-anilinoacetate
SMILESO=C([O-])CNc1ccccc1.[Na+]
InChIInChI=1S/C8H9NO2.Na/c10-8(11)6-9-7-4-2-1-3-5-7;/h1-5,9H,6H2,(H,10,11);/q;+1/p-1
InChIKeyYEMGQZDWLLBIEY-UHFFFAOYSA-M
XLogP-3.15
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.15
LogP ≤ 5-3.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 2-anilinoacetate?
The IUPAC name of sodium 2-anilinoacetate (CID 23670854) is sodium 2-anilinoacetate.
What is the SMILES notation for sodium 2-anilinoacetate?
The canonical SMILES for sodium 2-anilinoacetate is O=C([O-])CNc1ccccc1.[Na+].
What is the InChIKey of sodium 2-anilinoacetate?
The InChIKey is YEMGQZDWLLBIEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9NO2.Na/c10-8(11)6-9-7-4-2-1-3-5-7;/h1-5,9H,6H2,(H,10,11);/q;+1/p-1.
What are the key properties of sodium 2-anilinoacetate?
sodium 2-anilinoacetate has a molecular weight of 173.15 g/mol, XLogP of -3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-anilinoacetate is sourced from PubChem (CID 23670854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).