lithium 2-[(5-chloro-1-benzofuran-2-yl)methylamino]-2-oxoacetate

C11H7ClLiNO4 — CID 86719520

IUPAClithium 2-[(5-chloro-1-benzofuran-2-yl)methylamino]-2-oxoacetate
SMILESO=C([O-])C(=O)NCc1cc2cc(Cl)ccc2o1.[Li+]
InChIInChI=1S/C11H8ClNO4.Li/c12-7-1-2-9-6(3-7)4-8(17-9)5-13-10(14)11(15)16;/h1-4H,5H2,(H,13,14)(H,15,16);/q;+1/p-1
InChIKeyRJHBHKMNSZVNJO-UHFFFAOYSA-M
MW259.57 g/mol
LogP-2.54
Rot. Bonds2

About lithium 2-[(5-chloro-1-benzofuran-2-yl)methylamino]-2-oxoacetate

lithium 2-[(5-chloro-1-benzofuran-2-yl)methylamino]-2-oxoacetate (PubChem CID 86719520) has the molecular formula C11H7ClLiNO4 and a molecular weight of 259.57 g/mol. Its IUPAC name is lithium 2-[(5-chloro-1-benzofuran-2-yl)methylamino]-2-oxoacetate.

Molecular Properties

Compound Namelithium 2-[(5-chloro-1-benzofuran-2-yl)methylamino]-2-oxoacetate
PubChem CID86719520
Molecular FormulaC11H7ClLiNO4
Molecular Weight259.57 g/mol
Exact Mass259.02
IUPAC Namelithium 2-[(5-chloro-1-benzofuran-2-yl)methylamino]-2-oxoacetate
SMILESO=C([O-])C(=O)NCc1cc2cc(Cl)ccc2o1.[Li+]
InChIInChI=1S/C11H8ClNO4.Li/c12-7-1-2-9-6(3-7)4-8(17-9)5-13-10(14)11(15)16;/h1-4H,5H2,(H,13,14)(H,15,16);/q;+1/p-1
InChIKeyRJHBHKMNSZVNJO-UHFFFAOYSA-M
XLogP-2.54
TPSA82.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.57
LogP ≤ 5-2.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 lithium 2-[(5-chloro-1-benzofuran-2-yl)methylamino]-2-oxoacetate?
The IUPAC name of lithium 2-[(5-chloro-1-benzofuran-2-yl)methylamino]-2-oxoacetate (CID 86719520) is lithium 2-[(5-chloro-1-benzofuran-2-yl)methylamino]-2-oxoacetate.
What is the SMILES notation for lithium 2-[(5-chloro-1-benzofuran-2-yl)methylamino]-2-oxoacetate?
The canonical SMILES for lithium 2-[(5-chloro-1-benzofuran-2-yl)methylamino]-2-oxoacetate is O=C([O-])C(=O)NCc1cc2cc(Cl)ccc2o1.[Li+].
What is the InChIKey of lithium 2-[(5-chloro-1-benzofuran-2-yl)methylamino]-2-oxoacetate?
The InChIKey is RJHBHKMNSZVNJO-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H8ClNO4.Li/c12-7-1-2-9-6(3-7)4-8(17-9)5-13-10(14)11(15)16;/h1-4H,5H2,(H,13,14)(H,15,16);/q;+1/p-1.
What are the key properties of lithium 2-[(5-chloro-1-benzofuran-2-yl)methylamino]-2-oxoacetate?
lithium 2-[(5-chloro-1-benzofuran-2-yl)methylamino]-2-oxoacetate has a molecular weight of 259.57 g/mol, XLogP of -2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[(5-chloro-1-benzofuran-2-yl)methylamino]-2-oxoacetate is sourced from PubChem (CID 86719520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).