sodium 1-[(2-bromophenyl)methyl]-2-oxopyridine-3-carboxylate

C13H9BrNNaO3 — CID 23708905

IUPACsodium 1-[(2-bromophenyl)methyl]-2-oxopyridine-3-carboxylate
SMILESO=C([O-])c1cccn(Cc2ccccc2Br)c1=O.[Na+]
InChIInChI=1S/C13H10BrNO3.Na/c14-11-6-2-1-4-9(11)8-15-7-3-5-10(12(15)16)13(17)18;/h1-7H,8H2,(H,17,18);/q;+1/p-1
InChIKeyQDZMKHPSNBFXLZ-UHFFFAOYSA-M
MW330.11 g/mol
LogP-1.97
Rot. Bonds3

About sodium 1-[(2-bromophenyl)methyl]-2-oxopyridine-3-carboxylate

sodium 1-[(2-bromophenyl)methyl]-2-oxopyridine-3-carboxylate (PubChem CID 23708905) has the molecular formula C13H9BrNNaO3 and a molecular weight of 330.11 g/mol. Its IUPAC name is sodium 1-[(2-bromophenyl)methyl]-2-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namesodium 1-[(2-bromophenyl)methyl]-2-oxopyridine-3-carboxylate
PubChem CID23708905
Molecular FormulaC13H9BrNNaO3
Molecular Weight330.11 g/mol
Exact Mass328.97
IUPAC Namesodium 1-[(2-bromophenyl)methyl]-2-oxopyridine-3-carboxylate
SMILESO=C([O-])c1cccn(Cc2ccccc2Br)c1=O.[Na+]
InChIInChI=1S/C13H10BrNO3.Na/c14-11-6-2-1-4-9(11)8-15-7-3-5-10(12(15)16)13(17)18;/h1-7H,8H2,(H,17,18);/q;+1/p-1
InChIKeyQDZMKHPSNBFXLZ-UHFFFAOYSA-M
XLogP-1.97
TPSA62.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.11
LogP ≤ 5-1.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze sodium 1-[(2-bromophenyl)methyl]-2-oxopyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 1-[(2-bromophenyl)methyl]-2-oxopyridine-3-carboxylate?
The IUPAC name of sodium 1-[(2-bromophenyl)methyl]-2-oxopyridine-3-carboxylate (CID 23708905) is sodium 1-[(2-bromophenyl)methyl]-2-oxopyridine-3-carboxylate.
What is the SMILES notation for sodium 1-[(2-bromophenyl)methyl]-2-oxopyridine-3-carboxylate?
The canonical SMILES for sodium 1-[(2-bromophenyl)methyl]-2-oxopyridine-3-carboxylate is O=C([O-])c1cccn(Cc2ccccc2Br)c1=O.[Na+].
What is the InChIKey of sodium 1-[(2-bromophenyl)methyl]-2-oxopyridine-3-carboxylate?
The InChIKey is QDZMKHPSNBFXLZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H10BrNO3.Na/c14-11-6-2-1-4-9(11)8-15-7-3-5-10(12(15)16)13(17)18;/h1-7H,8H2,(H,17,18);/q;+1/p-1.
What are the key properties of sodium 1-[(2-bromophenyl)methyl]-2-oxopyridine-3-carboxylate?
sodium 1-[(2-bromophenyl)methyl]-2-oxopyridine-3-carboxylate has a molecular weight of 330.11 g/mol, XLogP of -1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[(2-bromophenyl)methyl]-2-oxopyridine-3-carboxylate is sourced from PubChem (CID 23708905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).