4-(3-ethyl-2,6-dioxopyrimidin-1-yl)-3-methylbut-2-enoic acid

C11H14N2O4 — CID 78951349

IUPAC4-(3-ethyl-2,6-dioxopyrimidin-1-yl)-3-methylbut-2-enoic acid
SMILESCCn1ccc(=O)n(CC(C)=CC(=O)O)c1=O
InChIInChI=1S/C11H14N2O4/c1-3-12-5-4-9(14)13(11(12)17)7-8(2)6-10(15)16/h4-6H,3,7H2,1-2H3,(H,15,16)
InChIKeyDUGUITROEXOTOV-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.06
Rot. Bonds4

About 4-(3-ethyl-2,6-dioxopyrimidin-1-yl)-3-methylbut-2-enoic acid

4-(3-ethyl-2,6-dioxopyrimidin-1-yl)-3-methylbut-2-enoic acid (PubChem CID 78951349) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 4-(3-ethyl-2,6-dioxopyrimidin-1-yl)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(3-ethyl-2,6-dioxopyrimidin-1-yl)-3-methylbut-2-enoic acid
PubChem CID78951349
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name4-(3-ethyl-2,6-dioxopyrimidin-1-yl)-3-methylbut-2-enoic acid
SMILESCCn1ccc(=O)n(CC(C)=CC(=O)O)c1=O
InChIInChI=1S/C11H14N2O4/c1-3-12-5-4-9(14)13(11(12)17)7-8(2)6-10(15)16/h4-6H,3,7H2,1-2H3,(H,15,16)
InChIKeyDUGUITROEXOTOV-UHFFFAOYSA-N
XLogP0.06
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-2,6-dioxopyrimidin-1-yl)-3-methylbut-2-enoic acid?
The IUPAC name of 4-(3-ethyl-2,6-dioxopyrimidin-1-yl)-3-methylbut-2-enoic acid (CID 78951349) is 4-(3-ethyl-2,6-dioxopyrimidin-1-yl)-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-(3-ethyl-2,6-dioxopyrimidin-1-yl)-3-methylbut-2-enoic acid?
The canonical SMILES for 4-(3-ethyl-2,6-dioxopyrimidin-1-yl)-3-methylbut-2-enoic acid is CCn1ccc(=O)n(CC(C)=CC(=O)O)c1=O.
What is the InChIKey of 4-(3-ethyl-2,6-dioxopyrimidin-1-yl)-3-methylbut-2-enoic acid?
The InChIKey is DUGUITROEXOTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-3-12-5-4-9(14)13(11(12)17)7-8(2)6-10(15)16/h4-6H,3,7H2,1-2H3,(H,15,16).
What are the key properties of 4-(3-ethyl-2,6-dioxopyrimidin-1-yl)-3-methylbut-2-enoic acid?
4-(3-ethyl-2,6-dioxopyrimidin-1-yl)-3-methylbut-2-enoic acid has a molecular weight of 238.24 g/mol, XLogP of 0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-2,6-dioxopyrimidin-1-yl)-3-methylbut-2-enoic acid is sourced from PubChem (CID 78951349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).