ethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate

C9H10N2O4 — CID 913022

IUPACethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H10N2O4/c1-2-15-7(12)4-3-6-5-10-9(14)11-8(6)13/h3-5H,2H2,1H3,(H2,10,11,13,14)/b4-3+
InChIKeyCLTQMIJFRLDBCW-ONEGZZNKSA-N
MW210.19 g/mol
LogP-0.36
Rot. Bonds3

About ethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate

ethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate (PubChem CID 913022) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is ethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate
PubChem CID913022
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Nameethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H10N2O4/c1-2-15-7(12)4-3-6-5-10-9(14)11-8(6)13/h3-5H,2H2,1H3,(H2,10,11,13,14)/b4-3+
InChIKeyCLTQMIJFRLDBCW-ONEGZZNKSA-N
XLogP-0.36
TPSA92.02 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 ≤ 5-0.36
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 ethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate (CID 913022) is ethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate is CCOC(=O)/C=C/c1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of ethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate?
The InChIKey is CLTQMIJFRLDBCW-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H10N2O4/c1-2-15-7(12)4-3-6-5-10-9(14)11-8(6)13/h3-5H,2H2,1H3,(H2,10,11,13,14)/b4-3+.
What are the key properties of ethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate?
ethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate has a molecular weight of 210.19 g/mol, XLogP of -0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate is sourced from PubChem (CID 913022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).