sodium 6-(4-chlorophenyl)-1-methyl-4-oxo-2-propylpyridine-3-carboxylate

C16H15ClNNaO3 — CID 23673134

IUPACsodium 6-(4-chlorophenyl)-1-methyl-4-oxo-2-propylpyridine-3-carboxylate
SMILESCCCc1c(C(=O)[O-])c(=O)cc(-c2ccc(Cl)cc2)n1C.[Na+]
InChIInChI=1S/C16H16ClNO3.Na/c1-3-4-12-15(16(20)21)14(19)9-13(18(12)2)10-5-7-11(17)8-6-10;/h5-9H,3-4H2,1-2H3,(H,20,21);/q;+1/p-1
InChIKeyKNGQRUUKXDCRNJ-UHFFFAOYSA-M
MW327.74 g/mol
LogP-0.97
Rot. Bonds4

About sodium 6-(4-chlorophenyl)-1-methyl-4-oxo-2-propylpyridine-3-carboxylate

sodium 6-(4-chlorophenyl)-1-methyl-4-oxo-2-propylpyridine-3-carboxylate (PubChem CID 23673134) has the molecular formula C16H15ClNNaO3 and a molecular weight of 327.74 g/mol. Its IUPAC name is sodium 6-(4-chlorophenyl)-1-methyl-4-oxo-2-propylpyridine-3-carboxylate.

Molecular Properties

Compound Namesodium 6-(4-chlorophenyl)-1-methyl-4-oxo-2-propylpyridine-3-carboxylate
PubChem CID23673134
Molecular FormulaC16H15ClNNaO3
Molecular Weight327.74 g/mol
Exact Mass327.06
IUPAC Namesodium 6-(4-chlorophenyl)-1-methyl-4-oxo-2-propylpyridine-3-carboxylate
SMILESCCCc1c(C(=O)[O-])c(=O)cc(-c2ccc(Cl)cc2)n1C.[Na+]
InChIInChI=1S/C16H16ClNO3.Na/c1-3-4-12-15(16(20)21)14(19)9-13(18(12)2)10-5-7-11(17)8-6-10;/h5-9H,3-4H2,1-2H3,(H,20,21);/q;+1/p-1
InChIKeyKNGQRUUKXDCRNJ-UHFFFAOYSA-M
XLogP-0.97
TPSA62.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.74
LogP ≤ 5-0.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 6-(4-chlorophenyl)-1-methyl-4-oxo-2-propylpyridine-3-carboxylate?
The IUPAC name of sodium 6-(4-chlorophenyl)-1-methyl-4-oxo-2-propylpyridine-3-carboxylate (CID 23673134) is sodium 6-(4-chlorophenyl)-1-methyl-4-oxo-2-propylpyridine-3-carboxylate.
What is the SMILES notation for sodium 6-(4-chlorophenyl)-1-methyl-4-oxo-2-propylpyridine-3-carboxylate?
The canonical SMILES for sodium 6-(4-chlorophenyl)-1-methyl-4-oxo-2-propylpyridine-3-carboxylate is CCCc1c(C(=O)[O-])c(=O)cc(-c2ccc(Cl)cc2)n1C.[Na+].
What is the InChIKey of sodium 6-(4-chlorophenyl)-1-methyl-4-oxo-2-propylpyridine-3-carboxylate?
The InChIKey is KNGQRUUKXDCRNJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16ClNO3.Na/c1-3-4-12-15(16(20)21)14(19)9-13(18(12)2)10-5-7-11(17)8-6-10;/h5-9H,3-4H2,1-2H3,(H,20,21);/q;+1/p-1.
What are the key properties of sodium 6-(4-chlorophenyl)-1-methyl-4-oxo-2-propylpyridine-3-carboxylate?
sodium 6-(4-chlorophenyl)-1-methyl-4-oxo-2-propylpyridine-3-carboxylate has a molecular weight of 327.74 g/mol, XLogP of -0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-(4-chlorophenyl)-1-methyl-4-oxo-2-propylpyridine-3-carboxylate is sourced from PubChem (CID 23673134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).