methyl 2-(5-chloro-2,4-dioxopyrimidin-1-yl)acetate

C7H7ClN2O4 — CID 66424358

IUPACmethyl 2-(5-chloro-2,4-dioxopyrimidin-1-yl)acetate
SMILESCOC(=O)Cn1cc(Cl)c(=O)[nH]c1=O
InChIInChI=1S/C7H7ClN2O4/c1-14-5(11)3-10-2-4(8)6(12)9-7(10)13/h2H,3H2,1H3,(H,9,12,13)
InChIKeyMJXTYNVSEUNNSM-UHFFFAOYSA-N
MW218.60 g/mol
LogP-0.64
Rot. Bonds2

About methyl 2-(5-chloro-2,4-dioxopyrimidin-1-yl)acetate

methyl 2-(5-chloro-2,4-dioxopyrimidin-1-yl)acetate (PubChem CID 66424358) has the molecular formula C7H7ClN2O4 and a molecular weight of 218.60 g/mol. Its IUPAC name is methyl 2-(5-chloro-2,4-dioxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-chloro-2,4-dioxopyrimidin-1-yl)acetate
PubChem CID66424358
Molecular FormulaC7H7ClN2O4
Molecular Weight218.60 g/mol
Exact Mass218.01
IUPAC Namemethyl 2-(5-chloro-2,4-dioxopyrimidin-1-yl)acetate
SMILESCOC(=O)Cn1cc(Cl)c(=O)[nH]c1=O
InChIInChI=1S/C7H7ClN2O4/c1-14-5(11)3-10-2-4(8)6(12)9-7(10)13/h2H,3H2,1H3,(H,9,12,13)
InChIKeyMJXTYNVSEUNNSM-UHFFFAOYSA-N
XLogP-0.64
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.60
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-chloro-2,4-dioxopyrimidin-1-yl)acetate?
The IUPAC name of methyl 2-(5-chloro-2,4-dioxopyrimidin-1-yl)acetate (CID 66424358) is methyl 2-(5-chloro-2,4-dioxopyrimidin-1-yl)acetate.
What is the SMILES notation for methyl 2-(5-chloro-2,4-dioxopyrimidin-1-yl)acetate?
The canonical SMILES for methyl 2-(5-chloro-2,4-dioxopyrimidin-1-yl)acetate is COC(=O)Cn1cc(Cl)c(=O)[nH]c1=O.
What is the InChIKey of methyl 2-(5-chloro-2,4-dioxopyrimidin-1-yl)acetate?
The InChIKey is MJXTYNVSEUNNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O4/c1-14-5(11)3-10-2-4(8)6(12)9-7(10)13/h2H,3H2,1H3,(H,9,12,13).
What are the key properties of methyl 2-(5-chloro-2,4-dioxopyrimidin-1-yl)acetate?
methyl 2-(5-chloro-2,4-dioxopyrimidin-1-yl)acetate has a molecular weight of 218.60 g/mol, XLogP of -0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-chloro-2,4-dioxopyrimidin-1-yl)acetate is sourced from PubChem (CID 66424358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).