dimethyl 1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxylate

C13H17NO5 — CID 17339213

IUPACdimethyl 1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxylate
SMILESCOC(=O)c1cn(CC(C)C)cc(C(=O)OC)c1=O
InChIInChI=1S/C13H17NO5/c1-8(2)5-14-6-9(12(16)18-3)11(15)10(7-14)13(17)19-4/h6-8H,5H2,1-4H3
InChIKeyRGGRXCDLONGMRR-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.08
Rot. Bonds4

About dimethyl 1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxylate

dimethyl 1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxylate (PubChem CID 17339213) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is dimethyl 1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxylate
PubChem CID17339213
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Namedimethyl 1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxylate
SMILESCOC(=O)c1cn(CC(C)C)cc(C(=O)OC)c1=O
InChIInChI=1S/C13H17NO5/c1-8(2)5-14-6-9(12(16)18-3)11(15)10(7-14)13(17)19-4/h6-8H,5H2,1-4H3
InChIKeyRGGRXCDLONGMRR-UHFFFAOYSA-N
XLogP1.08
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxylate (CID 17339213) is dimethyl 1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxylate is COC(=O)c1cn(CC(C)C)cc(C(=O)OC)c1=O.
What is the InChIKey of dimethyl 1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxylate?
The InChIKey is RGGRXCDLONGMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-8(2)5-14-6-9(12(16)18-3)11(15)10(7-14)13(17)19-4/h6-8H,5H2,1-4H3.
What are the key properties of dimethyl 1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxylate?
dimethyl 1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxylate has a molecular weight of 267.28 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxylate is sourced from PubChem (CID 17339213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).