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

C9H10N2O4 — CID 79011993

IUPAC4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoic acid
SMILESCc1cn(CC=CC(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C9H10N2O4/c1-6-5-11(4-2-3-7(12)13)9(15)10-8(6)14/h2-3,5H,4H2,1H3,(H,12,13)(H,10,14,15)
InChIKeyJMHPPOLHKHRODG-UHFFFAOYSA-N
MW210.19 g/mol
LogP-0.51
Rot. Bonds3

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

4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoic acid (PubChem CID 79011993) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is 4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoic acid
PubChem CID79011993
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoic acid
SMILESCc1cn(CC=CC(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C9H10N2O4/c1-6-5-11(4-2-3-7(12)13)9(15)10-8(6)14/h2-3,5H,4H2,1H3,(H,12,13)(H,10,14,15)
InChIKeyJMHPPOLHKHRODG-UHFFFAOYSA-N
XLogP-0.51
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 5-0.51
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 4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoic acid?
The IUPAC name of 4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoic acid (CID 79011993) is 4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoic acid.
What is the SMILES notation for 4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoic acid?
The canonical SMILES for 4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoic acid is Cc1cn(CC=CC(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of 4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoic acid?
The InChIKey is JMHPPOLHKHRODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c1-6-5-11(4-2-3-7(12)13)9(15)10-8(6)14/h2-3,5H,4H2,1H3,(H,12,13)(H,10,14,15).
What are the key properties of 4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoic acid?
4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoic acid has a molecular weight of 210.19 g/mol, XLogP of -0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoic acid is sourced from PubChem (CID 79011993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).