methyl 3-(2,4-dioxopyrimidin-1-yl)propanoate

C8H10N2O4 — CID 7536486

IUPACmethyl 3-(2,4-dioxopyrimidin-1-yl)propanoate
SMILESCOC(=O)CCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C8H10N2O4/c1-14-7(12)3-5-10-4-2-6(11)9-8(10)13/h2,4H,3,5H2,1H3,(H,9,11,13)
InChIKeyWFCIIRXTEXKYTF-UHFFFAOYSA-N
MW198.18 g/mol
LogP-0.90
Rot. Bonds3

About methyl 3-(2,4-dioxopyrimidin-1-yl)propanoate

methyl 3-(2,4-dioxopyrimidin-1-yl)propanoate (PubChem CID 7536486) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is methyl 3-(2,4-dioxopyrimidin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2,4-dioxopyrimidin-1-yl)propanoate
PubChem CID7536486
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Namemethyl 3-(2,4-dioxopyrimidin-1-yl)propanoate
SMILESCOC(=O)CCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C8H10N2O4/c1-14-7(12)3-5-10-4-2-6(11)9-8(10)13/h2,4H,3,5H2,1H3,(H,9,11,13)
InChIKeyWFCIIRXTEXKYTF-UHFFFAOYSA-N
XLogP-0.90
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 5-0.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,4-dioxopyrimidin-1-yl)propanoate?
The IUPAC name of methyl 3-(2,4-dioxopyrimidin-1-yl)propanoate (CID 7536486) is methyl 3-(2,4-dioxopyrimidin-1-yl)propanoate.
What is the SMILES notation for methyl 3-(2,4-dioxopyrimidin-1-yl)propanoate?
The canonical SMILES for methyl 3-(2,4-dioxopyrimidin-1-yl)propanoate is COC(=O)CCn1ccc(=O)[nH]c1=O.
What is the InChIKey of methyl 3-(2,4-dioxopyrimidin-1-yl)propanoate?
The InChIKey is WFCIIRXTEXKYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4/c1-14-7(12)3-5-10-4-2-6(11)9-8(10)13/h2,4H,3,5H2,1H3,(H,9,11,13).
What are the key properties of methyl 3-(2,4-dioxopyrimidin-1-yl)propanoate?
methyl 3-(2,4-dioxopyrimidin-1-yl)propanoate has a molecular weight of 198.18 g/mol, XLogP of -0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,4-dioxopyrimidin-1-yl)propanoate is sourced from PubChem (CID 7536486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).