ethyl 5-bromo-6-methyl-2-oxo-1-propan-2-ylpyridine-3-carboxylate;ethyl 6-methyl-2-oxo-1-propan-2-ylpyridine-3-carboxylate

C24H33BrN2O6 — CID 162207735

IUPACethyl 5-bromo-6-methyl-2-oxo-1-propan-2-ylpyridine-3-carboxylate;ethyl 6-methyl-2-oxo-1-propan-2-ylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(Br)c(C)n(C(C)C)c1=O.CCOC(=O)c1ccc(C)n(C(C)C)c1=O
InChIInChI=1S/C12H16BrNO3.C12H17NO3/c1-5-17-12(16)9-6-10(13)8(4)14(7(2)3)11(9)15;1-5-16-12(15)10-7-6-9(4)13(8(2)3)11(10)14/h6-7H,5H2,1-4H3;6-8H,5H2,1-4H3
InChIKeyZSKTZJCWJACTLN-UHFFFAOYSA-N
MW525.44 g/mol
LogP4.59
Rot. Bonds6

About ethyl 5-bromo-6-methyl-2-oxo-1-propan-2-ylpyridine-3-carboxylate;ethyl 6-methyl-2-oxo-1-propan-2-ylpyridine-3-carboxylate

ethyl 5-bromo-6-methyl-2-oxo-1-propan-2-ylpyridine-3-carboxylate;ethyl 6-methyl-2-oxo-1-propan-2-ylpyridine-3-carboxylate (PubChem CID 162207735) has the molecular formula C24H33BrN2O6 and a molecular weight of 525.44 g/mol. Its IUPAC name is ethyl 5-bromo-6-methyl-2-oxo-1-propan-2-ylpyridine-3-carboxylate;ethyl 6-methyl-2-oxo-1-propan-2-ylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-6-methyl-2-oxo-1-propan-2-ylpyridine-3-carboxylate;ethyl 6-methyl-2-oxo-1-propan-2-ylpyridine-3-carboxylate
PubChem CID162207735
Molecular FormulaC24H33BrN2O6
Molecular Weight525.44 g/mol
Exact Mass524.15
IUPAC Nameethyl 5-bromo-6-methyl-2-oxo-1-propan-2-ylpyridine-3-carboxylate;ethyl 6-methyl-2-oxo-1-propan-2-ylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(Br)c(C)n(C(C)C)c1=O.CCOC(=O)c1ccc(C)n(C(C)C)c1=O
InChIInChI=1S/C12H16BrNO3.C12H17NO3/c1-5-17-12(16)9-6-10(13)8(4)14(7(2)3)11(9)15;1-5-16-12(15)10-7-6-9(4)13(8(2)3)11(10)14/h6-7H,5H2,1-4H3;6-8H,5H2,1-4H3
InChIKeyZSKTZJCWJACTLN-UHFFFAOYSA-N
XLogP4.59
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.44
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 5-bromo-6-methyl-2-oxo-1-propan-2-ylpyridine-3-carboxylate;ethyl 6-methyl-2-oxo-1-propan-2-ylpyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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ethyl 2-bromo-5-methoxybenzoate
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ethyl 1-(2-aminopropyl)-6-chloro-2-oxopyridine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-6-methyl-2-oxo-1-propan-2-ylpyridine-3-carboxylate;ethyl 6-methyl-2-oxo-1-propan-2-ylpyridine-3-carboxylate?
The IUPAC name of ethyl 5-bromo-6-methyl-2-oxo-1-propan-2-ylpyridine-3-carboxylate;ethyl 6-methyl-2-oxo-1-propan-2-ylpyridine-3-carboxylate (CID 162207735) is ethyl 5-bromo-6-methyl-2-oxo-1-propan-2-ylpyridine-3-carboxylate;ethyl 6-methyl-2-oxo-1-propan-2-ylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-6-methyl-2-oxo-1-propan-2-ylpyridine-3-carboxylate;ethyl 6-methyl-2-oxo-1-propan-2-ylpyridine-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-6-methyl-2-oxo-1-propan-2-ylpyridine-3-carboxylate;ethyl 6-methyl-2-oxo-1-propan-2-ylpyridine-3-carboxylate is CCOC(=O)c1cc(Br)c(C)n(C(C)C)c1=O.CCOC(=O)c1ccc(C)n(C(C)C)c1=O.
What is the InChIKey of ethyl 5-bromo-6-methyl-2-oxo-1-propan-2-ylpyridine-3-carboxylate;ethyl 6-methyl-2-oxo-1-propan-2-ylpyridine-3-carboxylate?
The InChIKey is ZSKTZJCWJACTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3.C12H17NO3/c1-5-17-12(16)9-6-10(13)8(4)14(7(2)3)11(9)15;1-5-16-12(15)10-7-6-9(4)13(8(2)3)11(10)14/h6-7H,5H2,1-4H3;6-8H,5H2,1-4H3.
What are the key properties of ethyl 5-bromo-6-methyl-2-oxo-1-propan-2-ylpyridine-3-carboxylate;ethyl 6-methyl-2-oxo-1-propan-2-ylpyridine-3-carboxylate?
ethyl 5-bromo-6-methyl-2-oxo-1-propan-2-ylpyridine-3-carboxylate;ethyl 6-methyl-2-oxo-1-propan-2-ylpyridine-3-carboxylate has a molecular weight of 525.44 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-6-methyl-2-oxo-1-propan-2-ylpyridine-3-carboxylate;ethyl 6-methyl-2-oxo-1-propan-2-ylpyridine-3-carboxylate is sourced from PubChem (CID 162207735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).