sodium 2-[2-cyano-3-(methylamino)anilino]-2-oxoacetate

C10H8N3NaO3 — CID 23689136

IUPACsodium 2-[2-cyano-3-(methylamino)anilino]-2-oxoacetate
SMILESCNc1cccc(NC(=O)C(=O)[O-])c1C#N.[Na+]
InChIInChI=1S/C10H9N3O3.Na/c1-12-7-3-2-4-8(6(7)5-11)13-9(14)10(15)16;/h2-4,12H,1H3,(H,13,14)(H,15,16);/q;+1/p-1
InChIKeyFWVLHWWSLPWDCF-UHFFFAOYSA-M
MW241.18 g/mol
LogP-3.71
Rot. Bonds2

About sodium 2-[2-cyano-3-(methylamino)anilino]-2-oxoacetate

sodium 2-[2-cyano-3-(methylamino)anilino]-2-oxoacetate (PubChem CID 23689136) has the molecular formula C10H8N3NaO3 and a molecular weight of 241.18 g/mol. Its IUPAC name is sodium 2-[2-cyano-3-(methylamino)anilino]-2-oxoacetate.

Molecular Properties

Compound Namesodium 2-[2-cyano-3-(methylamino)anilino]-2-oxoacetate
PubChem CID23689136
Molecular FormulaC10H8N3NaO3
Molecular Weight241.18 g/mol
Exact Mass241.05
IUPAC Namesodium 2-[2-cyano-3-(methylamino)anilino]-2-oxoacetate
SMILESCNc1cccc(NC(=O)C(=O)[O-])c1C#N.[Na+]
InChIInChI=1S/C10H9N3O3.Na/c1-12-7-3-2-4-8(6(7)5-11)13-9(14)10(15)16;/h2-4,12H,1H3,(H,13,14)(H,15,16);/q;+1/p-1
InChIKeyFWVLHWWSLPWDCF-UHFFFAOYSA-M
XLogP-3.71
TPSA105.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.18
LogP ≤ 5-3.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-cyano-3-(methylamino)anilino]-2-oxoacetate?
The IUPAC name of sodium 2-[2-cyano-3-(methylamino)anilino]-2-oxoacetate (CID 23689136) is sodium 2-[2-cyano-3-(methylamino)anilino]-2-oxoacetate.
What is the SMILES notation for sodium 2-[2-cyano-3-(methylamino)anilino]-2-oxoacetate?
The canonical SMILES for sodium 2-[2-cyano-3-(methylamino)anilino]-2-oxoacetate is CNc1cccc(NC(=O)C(=O)[O-])c1C#N.[Na+].
What is the InChIKey of sodium 2-[2-cyano-3-(methylamino)anilino]-2-oxoacetate?
The InChIKey is FWVLHWWSLPWDCF-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9N3O3.Na/c1-12-7-3-2-4-8(6(7)5-11)13-9(14)10(15)16;/h2-4,12H,1H3,(H,13,14)(H,15,16);/q;+1/p-1.
What are the key properties of sodium 2-[2-cyano-3-(methylamino)anilino]-2-oxoacetate?
sodium 2-[2-cyano-3-(methylamino)anilino]-2-oxoacetate has a molecular weight of 241.18 g/mol, XLogP of -3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-cyano-3-(methylamino)anilino]-2-oxoacetate is sourced from PubChem (CID 23689136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).