ethyl 4-(2,4-dioxopyrimidin-1-yl)cyclohexene-1-carboxylate

C13H16N2O4 — CID 4262048

IUPACethyl 4-(2,4-dioxopyrimidin-1-yl)cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCC(n2ccc(=O)[nH]c2=O)CC1
InChIInChI=1S/C13H16N2O4/c1-2-19-12(17)9-3-5-10(6-4-9)15-8-7-11(16)14-13(15)18/h3,7-8,10H,2,4-6H2,1H3,(H,14,16,18)
InChIKeyYXWJJAKUJBSOQB-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.75
Rot. Bonds3

About ethyl 4-(2,4-dioxopyrimidin-1-yl)cyclohexene-1-carboxylate

ethyl 4-(2,4-dioxopyrimidin-1-yl)cyclohexene-1-carboxylate (PubChem CID 4262048) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is ethyl 4-(2,4-dioxopyrimidin-1-yl)cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,4-dioxopyrimidin-1-yl)cyclohexene-1-carboxylate
PubChem CID4262048
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Nameethyl 4-(2,4-dioxopyrimidin-1-yl)cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCC(n2ccc(=O)[nH]c2=O)CC1
InChIInChI=1S/C13H16N2O4/c1-2-19-12(17)9-3-5-10(6-4-9)15-8-7-11(16)14-13(15)18/h3,7-8,10H,2,4-6H2,1H3,(H,14,16,18)
InChIKeyYXWJJAKUJBSOQB-UHFFFAOYSA-N
XLogP0.75
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4-dioxopyrimidin-1-yl)cyclohexene-1-carboxylate?
The IUPAC name of ethyl 4-(2,4-dioxopyrimidin-1-yl)cyclohexene-1-carboxylate (CID 4262048) is ethyl 4-(2,4-dioxopyrimidin-1-yl)cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 4-(2,4-dioxopyrimidin-1-yl)cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 4-(2,4-dioxopyrimidin-1-yl)cyclohexene-1-carboxylate is CCOC(=O)C1=CCC(n2ccc(=O)[nH]c2=O)CC1.
What is the InChIKey of ethyl 4-(2,4-dioxopyrimidin-1-yl)cyclohexene-1-carboxylate?
The InChIKey is YXWJJAKUJBSOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-2-19-12(17)9-3-5-10(6-4-9)15-8-7-11(16)14-13(15)18/h3,7-8,10H,2,4-6H2,1H3,(H,14,16,18).
What are the key properties of ethyl 4-(2,4-dioxopyrimidin-1-yl)cyclohexene-1-carboxylate?
ethyl 4-(2,4-dioxopyrimidin-1-yl)cyclohexene-1-carboxylate has a molecular weight of 264.28 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4-dioxopyrimidin-1-yl)cyclohexene-1-carboxylate is sourced from PubChem (CID 4262048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).