methyl 2-(4-methyl-2-oxo-1-pyridinyl)acetate;2-(4-methyl-2-oxo-1-pyridinyl)acetic acid

C17H20N2O6 — CID 160822702

IUPACmethyl 2-(4-methyl-2-oxo-1-pyridinyl)acetate;2-(4-methyl-2-oxo-1-pyridinyl)acetic acid
SMILESCOC(=O)Cn1ccc(C)cc1=O.Cc1ccn(CC(=O)O)c(=O)c1
InChIInChI=1S/C9H11NO3.C8H9NO3/c1-7-3-4-10(8(11)5-7)6-9(12)13-2;1-6-2-3-9(5-8(11)12)7(10)4-6/h3-5H,6H2,1-2H3;2-4H,5H2,1H3,(H,11,12)
InChIKeySFTHLJPUHHOGKK-UHFFFAOYSA-N
MW348.36 g/mol
LogP0.57
Rot. Bonds4

About methyl 2-(4-methyl-2-oxo-1-pyridinyl)acetate;2-(4-methyl-2-oxo-1-pyridinyl)acetic acid

methyl 2-(4-methyl-2-oxo-1-pyridinyl)acetate;2-(4-methyl-2-oxo-1-pyridinyl)acetic acid (PubChem CID 160822702) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is methyl 2-(4-methyl-2-oxo-1-pyridinyl)acetate;2-(4-methyl-2-oxo-1-pyridinyl)acetic acid.

Molecular Properties

Compound Namemethyl 2-(4-methyl-2-oxo-1-pyridinyl)acetate;2-(4-methyl-2-oxo-1-pyridinyl)acetic acid
PubChem CID160822702
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Namemethyl 2-(4-methyl-2-oxo-1-pyridinyl)acetate;2-(4-methyl-2-oxo-1-pyridinyl)acetic acid
SMILESCOC(=O)Cn1ccc(C)cc1=O.Cc1ccn(CC(=O)O)c(=O)c1
InChIInChI=1S/C9H11NO3.C8H9NO3/c1-7-3-4-10(8(11)5-7)6-9(12)13-2;1-6-2-3-9(5-8(11)12)7(10)4-6/h3-5H,6H2,1-2H3;2-4H,5H2,1H3,(H,11,12)
InChIKeySFTHLJPUHHOGKK-UHFFFAOYSA-N
XLogP0.57
TPSA107.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methyl-2-oxo-1-pyridinyl)acetate;2-(4-methyl-2-oxo-1-pyridinyl)acetic acid?
The IUPAC name of methyl 2-(4-methyl-2-oxo-1-pyridinyl)acetate;2-(4-methyl-2-oxo-1-pyridinyl)acetic acid (CID 160822702) is methyl 2-(4-methyl-2-oxo-1-pyridinyl)acetate;2-(4-methyl-2-oxo-1-pyridinyl)acetic acid.
What is the SMILES notation for methyl 2-(4-methyl-2-oxo-1-pyridinyl)acetate;2-(4-methyl-2-oxo-1-pyridinyl)acetic acid?
The canonical SMILES for methyl 2-(4-methyl-2-oxo-1-pyridinyl)acetate;2-(4-methyl-2-oxo-1-pyridinyl)acetic acid is COC(=O)Cn1ccc(C)cc1=O.Cc1ccn(CC(=O)O)c(=O)c1.
What is the InChIKey of methyl 2-(4-methyl-2-oxo-1-pyridinyl)acetate;2-(4-methyl-2-oxo-1-pyridinyl)acetic acid?
The InChIKey is SFTHLJPUHHOGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3.C8H9NO3/c1-7-3-4-10(8(11)5-7)6-9(12)13-2;1-6-2-3-9(5-8(11)12)7(10)4-6/h3-5H,6H2,1-2H3;2-4H,5H2,1H3,(H,11,12).
What are the key properties of methyl 2-(4-methyl-2-oxo-1-pyridinyl)acetate;2-(4-methyl-2-oxo-1-pyridinyl)acetic acid?
methyl 2-(4-methyl-2-oxo-1-pyridinyl)acetate;2-(4-methyl-2-oxo-1-pyridinyl)acetic acid has a molecular weight of 348.36 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methyl-2-oxo-1-pyridinyl)acetate;2-(4-methyl-2-oxo-1-pyridinyl)acetic acid is sourced from PubChem (CID 160822702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).