1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid

C12H15NO5 — CID 70325949

IUPAC1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)Cn1cccc(C(=O)O)c1=O
InChIInChI=1S/C12H15NO5/c1-12(2,3)18-9(14)7-13-6-4-5-8(10(13)15)11(16)17/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyVGHJFZGVOHCGDO-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.89
Rot. Bonds3

About 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid

1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid (PubChem CID 70325949) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
PubChem CID70325949
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)Cn1cccc(C(=O)O)c1=O
InChIInChI=1S/C12H15NO5/c1-12(2,3)18-9(14)7-13-6-4-5-8(10(13)15)11(16)17/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyVGHJFZGVOHCGDO-UHFFFAOYSA-N
XLogP0.89
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid (CID 70325949) is 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid is CC(C)(C)OC(=O)Cn1cccc(C(=O)O)c1=O.
What is the InChIKey of 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid?
The InChIKey is VGHJFZGVOHCGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-12(2,3)18-9(14)7-13-6-4-5-8(10(13)15)11(16)17/h4-6H,7H2,1-3H3,(H,16,17).
What are the key properties of 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid?
1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid has a molecular weight of 253.25 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 70325949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).