5-bromo-1H-pyridin-2-one;ethyl 2-(5-bromo-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2,4-dimethylpentanoate

C27H40Br2N2O6 — CID 160922389

IUPAC5-bromo-1H-pyridin-2-one;ethyl 2-(5-bromo-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2,4-dimethylpentanoate
SMILESCCOC(=O)C(C)CC(C)C.CCOC(=O)C(CC(C)C)n1cc(Br)ccc1=O.O=c1ccc(Br)c[nH]1
InChIInChI=1S/C13H18BrNO3.C9H18O2.C5H4BrNO/c1-4-18-13(17)11(7-9(2)3)15-8-10(14)5-6-12(15)16;1-5-11-9(10)8(4)6-7(2)3;6-4-1-2-5(8)7-3-4/h5-6,8-9,11H,4,7H2,1-3H3;7-8H,5-6H2,1-4H3;1-3H,(H,7,8)
InChIKeySSEVBLHYZOQSIH-UHFFFAOYSA-N
MW648.43 g/mol
LogP6.13
Rot. Bonds9

About 5-bromo-1H-pyridin-2-one;ethyl 2-(5-bromo-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2,4-dimethylpentanoate

5-bromo-1H-pyridin-2-one;ethyl 2-(5-bromo-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2,4-dimethylpentanoate (PubChem CID 160922389) has the molecular formula C27H40Br2N2O6 and a molecular weight of 648.43 g/mol. Its IUPAC name is 5-bromo-1H-pyridin-2-one;ethyl 2-(5-bromo-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2,4-dimethylpentanoate.

Molecular Properties

Compound Name5-bromo-1H-pyridin-2-one;ethyl 2-(5-bromo-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2,4-dimethylpentanoate
PubChem CID160922389
Molecular FormulaC27H40Br2N2O6
Molecular Weight648.43 g/mol
Exact Mass646.13
IUPAC Name5-bromo-1H-pyridin-2-one;ethyl 2-(5-bromo-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2,4-dimethylpentanoate
SMILESCCOC(=O)C(C)CC(C)C.CCOC(=O)C(CC(C)C)n1cc(Br)ccc1=O.O=c1ccc(Br)c[nH]1
InChIInChI=1S/C13H18BrNO3.C9H18O2.C5H4BrNO/c1-4-18-13(17)11(7-9(2)3)15-8-10(14)5-6-12(15)16;1-5-11-9(10)8(4)6-7(2)3;6-4-1-2-5(8)7-3-4/h5-6,8-9,11H,4,7H2,1-3H3;7-8H,5-6H2,1-4H3;1-3H,(H,7,8)
InChIKeySSEVBLHYZOQSIH-UHFFFAOYSA-N
XLogP6.13
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.43
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-bromo-1H-pyridin-2-one;ethyl 2-(5-bromo-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2,4-dimethylpentanoate 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 5-bromo-1H-pyridin-2-one;ethyl 2-(5-bromo-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2,4-dimethylpentanoate?
The IUPAC name of 5-bromo-1H-pyridin-2-one;ethyl 2-(5-bromo-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2,4-dimethylpentanoate (CID 160922389) is 5-bromo-1H-pyridin-2-one;ethyl 2-(5-bromo-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2,4-dimethylpentanoate.
What is the SMILES notation for 5-bromo-1H-pyridin-2-one;ethyl 2-(5-bromo-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2,4-dimethylpentanoate?
The canonical SMILES for 5-bromo-1H-pyridin-2-one;ethyl 2-(5-bromo-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2,4-dimethylpentanoate is CCOC(=O)C(C)CC(C)C.CCOC(=O)C(CC(C)C)n1cc(Br)ccc1=O.O=c1ccc(Br)c[nH]1.
What is the InChIKey of 5-bromo-1H-pyridin-2-one;ethyl 2-(5-bromo-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2,4-dimethylpentanoate?
The InChIKey is SSEVBLHYZOQSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3.C9H18O2.C5H4BrNO/c1-4-18-13(17)11(7-9(2)3)15-8-10(14)5-6-12(15)16;1-5-11-9(10)8(4)6-7(2)3;6-4-1-2-5(8)7-3-4/h5-6,8-9,11H,4,7H2,1-3H3;7-8H,5-6H2,1-4H3;1-3H,(H,7,8).
What are the key properties of 5-bromo-1H-pyridin-2-one;ethyl 2-(5-bromo-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2,4-dimethylpentanoate?
5-bromo-1H-pyridin-2-one;ethyl 2-(5-bromo-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2,4-dimethylpentanoate has a molecular weight of 648.43 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-pyridin-2-one;ethyl 2-(5-bromo-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2,4-dimethylpentanoate is sourced from PubChem (CID 160922389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).