methyl 3-(4-bromo-2-oxo-1-pyridinyl)-2,2-dimethylpropanoate

C11H14BrNO3 — CID 59635660

IUPACmethyl 3-(4-bromo-2-oxo-1-pyridinyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cn1ccc(Br)cc1=O
InChIInChI=1S/C11H14BrNO3/c1-11(2,10(15)16-3)7-13-5-4-8(12)6-9(13)14/h4-6H,7H2,1-3H3
InChIKeyRSISJNOUEDALAD-UHFFFAOYSA-N
MW288.14 g/mol
LogP1.81
Rot. Bonds3

About methyl 3-(4-bromo-2-oxo-1-pyridinyl)-2,2-dimethylpropanoate

methyl 3-(4-bromo-2-oxo-1-pyridinyl)-2,2-dimethylpropanoate (PubChem CID 59635660) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is methyl 3-(4-bromo-2-oxo-1-pyridinyl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromo-2-oxo-1-pyridinyl)-2,2-dimethylpropanoate
PubChem CID59635660
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Namemethyl 3-(4-bromo-2-oxo-1-pyridinyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cn1ccc(Br)cc1=O
InChIInChI=1S/C11H14BrNO3/c1-11(2,10(15)16-3)7-13-5-4-8(12)6-9(13)14/h4-6H,7H2,1-3H3
InChIKeyRSISJNOUEDALAD-UHFFFAOYSA-N
XLogP1.81
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromo-2-oxo-1-pyridinyl)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(4-bromo-2-oxo-1-pyridinyl)-2,2-dimethylpropanoate (CID 59635660) is methyl 3-(4-bromo-2-oxo-1-pyridinyl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(4-bromo-2-oxo-1-pyridinyl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(4-bromo-2-oxo-1-pyridinyl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cn1ccc(Br)cc1=O.
What is the InChIKey of methyl 3-(4-bromo-2-oxo-1-pyridinyl)-2,2-dimethylpropanoate?
The InChIKey is RSISJNOUEDALAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-11(2,10(15)16-3)7-13-5-4-8(12)6-9(13)14/h4-6H,7H2,1-3H3.
What are the key properties of methyl 3-(4-bromo-2-oxo-1-pyridinyl)-2,2-dimethylpropanoate?
methyl 3-(4-bromo-2-oxo-1-pyridinyl)-2,2-dimethylpropanoate has a molecular weight of 288.14 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromo-2-oxo-1-pyridinyl)-2,2-dimethylpropanoate is sourced from PubChem (CID 59635660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).