(E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)-2-methylprop-2-enoic acid

C8H8N2O4 — CID 55255652

IUPAC(E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)-2-methylprop-2-enoic acid
SMILESC/C(=C\c1c[nH]c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C8H8N2O4/c1-4(7(12)13)2-5-3-9-8(14)10-6(5)11/h2-3H,1H3,(H,12,13)(H2,9,10,11,14)/b4-2+
InChIKeyOBCSOESAJBSJJO-DUXPYHPUSA-N
MW196.16 g/mol
LogP-0.45
Rot. Bonds2

About (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)-2-methylprop-2-enoic acid

(E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)-2-methylprop-2-enoic acid (PubChem CID 55255652) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)-2-methylprop-2-enoic acid
PubChem CID55255652
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Name(E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)-2-methylprop-2-enoic acid
SMILESC/C(=C\c1c[nH]c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C8H8N2O4/c1-4(7(12)13)2-5-3-9-8(14)10-6(5)11/h2-3H,1H3,(H,12,13)(H2,9,10,11,14)/b4-2+
InChIKeyOBCSOESAJBSJJO-DUXPYHPUSA-N
XLogP-0.45
TPSA103.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)-2-methylprop-2-enoic acid (CID 55255652) is (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)-2-methylprop-2-enoic acid is C/C(=C\c1c[nH]c(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)-2-methylprop-2-enoic acid?
The InChIKey is OBCSOESAJBSJJO-DUXPYHPUSA-N. The full InChI is InChI=1S/C8H8N2O4/c1-4(7(12)13)2-5-3-9-8(14)10-6(5)11/h2-3H,1H3,(H,12,13)(H2,9,10,11,14)/b4-2+.
What are the key properties of (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)-2-methylprop-2-enoic acid?
(E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)-2-methylprop-2-enoic acid has a molecular weight of 196.16 g/mol, XLogP of -0.45, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 55255652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).