methyl 4-(3-methyl-3,4-dihydropyridin-2-yl)-2,4-dioxobutanoate

C11H13NO4 — CID 163626478

IUPACmethyl 4-(3-methyl-3,4-dihydropyridin-2-yl)-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)C1=NC=CCC1C
InChIInChI=1S/C11H13NO4/c1-7-4-3-5-12-10(7)8(13)6-9(14)11(15)16-2/h3,5,7H,4,6H2,1-2H3
InChIKeyHSLUTROALRRGKA-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.68
Rot. Bonds4

About methyl 4-(3-methyl-3,4-dihydropyridin-2-yl)-2,4-dioxobutanoate

methyl 4-(3-methyl-3,4-dihydropyridin-2-yl)-2,4-dioxobutanoate (PubChem CID 163626478) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is methyl 4-(3-methyl-3,4-dihydropyridin-2-yl)-2,4-dioxobutanoate.

Molecular Properties

Compound Namemethyl 4-(3-methyl-3,4-dihydropyridin-2-yl)-2,4-dioxobutanoate
PubChem CID163626478
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Namemethyl 4-(3-methyl-3,4-dihydropyridin-2-yl)-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)C1=NC=CCC1C
InChIInChI=1S/C11H13NO4/c1-7-4-3-5-12-10(7)8(13)6-9(14)11(15)16-2/h3,5,7H,4,6H2,1-2H3
InChIKeyHSLUTROALRRGKA-UHFFFAOYSA-N
XLogP0.68
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-methyl-3,4-dihydropyridin-2-yl)-2,4-dioxobutanoate?
The IUPAC name of methyl 4-(3-methyl-3,4-dihydropyridin-2-yl)-2,4-dioxobutanoate (CID 163626478) is methyl 4-(3-methyl-3,4-dihydropyridin-2-yl)-2,4-dioxobutanoate.
What is the SMILES notation for methyl 4-(3-methyl-3,4-dihydropyridin-2-yl)-2,4-dioxobutanoate?
The canonical SMILES for methyl 4-(3-methyl-3,4-dihydropyridin-2-yl)-2,4-dioxobutanoate is COC(=O)C(=O)CC(=O)C1=NC=CCC1C.
What is the InChIKey of methyl 4-(3-methyl-3,4-dihydropyridin-2-yl)-2,4-dioxobutanoate?
The InChIKey is HSLUTROALRRGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-7-4-3-5-12-10(7)8(13)6-9(14)11(15)16-2/h3,5,7H,4,6H2,1-2H3.
What are the key properties of methyl 4-(3-methyl-3,4-dihydropyridin-2-yl)-2,4-dioxobutanoate?
methyl 4-(3-methyl-3,4-dihydropyridin-2-yl)-2,4-dioxobutanoate has a molecular weight of 223.23 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-methyl-3,4-dihydropyridin-2-yl)-2,4-dioxobutanoate is sourced from PubChem (CID 163626478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).