3-methyl-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoic acid

C10H12N2O4 — CID 79012016

IUPAC3-methyl-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoic acid
SMILESCC(=CC(=O)O)Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C10H12N2O4/c1-6(3-8(13)14)4-12-5-7(2)9(15)11-10(12)16/h3,5H,4H2,1-2H3,(H,13,14)(H,11,15,16)
InChIKeyBLJJXANSNMNISH-UHFFFAOYSA-N
MW224.22 g/mol
LogP-0.12
Rot. Bonds3

About 3-methyl-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoic acid

3-methyl-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoic acid (PubChem CID 79012016) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is 3-methyl-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoic acid
PubChem CID79012016
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name3-methyl-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoic acid
SMILESCC(=CC(=O)O)Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C10H12N2O4/c1-6(3-8(13)14)4-12-5-7(2)9(15)11-10(12)16/h3,5H,4H2,1-2H3,(H,13,14)(H,11,15,16)
InChIKeyBLJJXANSNMNISH-UHFFFAOYSA-N
XLogP-0.12
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-methyl-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoic acid?
The IUPAC name of 3-methyl-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoic acid (CID 79012016) is 3-methyl-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoic acid is CC(=CC(=O)O)Cn1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of 3-methyl-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoic acid?
The InChIKey is BLJJXANSNMNISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-6(3-8(13)14)4-12-5-7(2)9(15)11-10(12)16/h3,5H,4H2,1-2H3,(H,13,14)(H,11,15,16).
What are the key properties of 3-methyl-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoic acid?
3-methyl-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoic acid has a molecular weight of 224.22 g/mol, XLogP of -0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoic acid is sourced from PubChem (CID 79012016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).