sodium 3-ethoxycarbonyl-1-methyl-2-oxoquinolin-4-olate

C13H12NNaO4 — CID 134113066

IUPACsodium 3-ethoxycarbonyl-1-methyl-2-oxoquinolin-4-olate
SMILESCCOC(=O)c1c([O-])c2ccccc2n(C)c1=O.[Na+]
InChIInChI=1S/C13H13NO4.Na/c1-3-18-13(17)10-11(15)8-6-4-5-7-9(8)14(2)12(10)16;/h4-7,15H,3H2,1-2H3;/q;+1/p-1
InChIKeyQPVUSFFKYIXHDR-UHFFFAOYSA-M
MW269.23 g/mol
LogP-2.21
Rot. Bonds2

About sodium 3-ethoxycarbonyl-1-methyl-2-oxoquinolin-4-olate

sodium 3-ethoxycarbonyl-1-methyl-2-oxoquinolin-4-olate (PubChem CID 134113066) has the molecular formula C13H12NNaO4 and a molecular weight of 269.23 g/mol. Its IUPAC name is sodium 3-ethoxycarbonyl-1-methyl-2-oxoquinolin-4-olate.

Molecular Properties

Compound Namesodium 3-ethoxycarbonyl-1-methyl-2-oxoquinolin-4-olate
PubChem CID134113066
Molecular FormulaC13H12NNaO4
Molecular Weight269.23 g/mol
Exact Mass269.07
IUPAC Namesodium 3-ethoxycarbonyl-1-methyl-2-oxoquinolin-4-olate
SMILESCCOC(=O)c1c([O-])c2ccccc2n(C)c1=O.[Na+]
InChIInChI=1S/C13H13NO4.Na/c1-3-18-13(17)10-11(15)8-6-4-5-7-9(8)14(2)12(10)16;/h4-7,15H,3H2,1-2H3;/q;+1/p-1
InChIKeyQPVUSFFKYIXHDR-UHFFFAOYSA-M
XLogP-2.21
TPSA71.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 5-2.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 3-ethoxycarbonyl-1-methyl-2-oxoquinolin-4-olate?
The IUPAC name of sodium 3-ethoxycarbonyl-1-methyl-2-oxoquinolin-4-olate (CID 134113066) is sodium 3-ethoxycarbonyl-1-methyl-2-oxoquinolin-4-olate.
What is the SMILES notation for sodium 3-ethoxycarbonyl-1-methyl-2-oxoquinolin-4-olate?
The canonical SMILES for sodium 3-ethoxycarbonyl-1-methyl-2-oxoquinolin-4-olate is CCOC(=O)c1c([O-])c2ccccc2n(C)c1=O.[Na+].
What is the InChIKey of sodium 3-ethoxycarbonyl-1-methyl-2-oxoquinolin-4-olate?
The InChIKey is QPVUSFFKYIXHDR-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13NO4.Na/c1-3-18-13(17)10-11(15)8-6-4-5-7-9(8)14(2)12(10)16;/h4-7,15H,3H2,1-2H3;/q;+1/p-1.
What are the key properties of sodium 3-ethoxycarbonyl-1-methyl-2-oxoquinolin-4-olate?
sodium 3-ethoxycarbonyl-1-methyl-2-oxoquinolin-4-olate has a molecular weight of 269.23 g/mol, XLogP of -2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-ethoxycarbonyl-1-methyl-2-oxoquinolin-4-olate is sourced from PubChem (CID 134113066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).