ethyl 2-(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)acetate

C9H11ClN2O4 — CID 746589

IUPACethyl 2-(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)acetate
SMILESCCOC(=O)Cn1c(Cl)cc(=O)n(C)c1=O
InChIInChI=1S/C9H11ClN2O4/c1-3-16-8(14)5-12-6(10)4-7(13)11(2)9(12)15/h4H,3,5H2,1-2H3
InChIKeyONTATEOOTHQHNH-UHFFFAOYSA-N
MW246.65 g/mol
LogP-0.24
Rot. Bonds3

About ethyl 2-(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)acetate

ethyl 2-(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)acetate (PubChem CID 746589) has the molecular formula C9H11ClN2O4 and a molecular weight of 246.65 g/mol. Its IUPAC name is ethyl 2-(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)acetate
PubChem CID746589
Molecular FormulaC9H11ClN2O4
Molecular Weight246.65 g/mol
Exact Mass246.04
IUPAC Nameethyl 2-(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)acetate
SMILESCCOC(=O)Cn1c(Cl)cc(=O)n(C)c1=O
InChIInChI=1S/C9H11ClN2O4/c1-3-16-8(14)5-12-6(10)4-7(13)11(2)9(12)15/h4H,3,5H2,1-2H3
InChIKeyONTATEOOTHQHNH-UHFFFAOYSA-N
XLogP-0.24
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.65
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)acetate?
The IUPAC name of ethyl 2-(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)acetate (CID 746589) is ethyl 2-(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)acetate?
The canonical SMILES for ethyl 2-(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)acetate is CCOC(=O)Cn1c(Cl)cc(=O)n(C)c1=O.
What is the InChIKey of ethyl 2-(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)acetate?
The InChIKey is ONTATEOOTHQHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O4/c1-3-16-8(14)5-12-6(10)4-7(13)11(2)9(12)15/h4H,3,5H2,1-2H3.
What are the key properties of ethyl 2-(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)acetate?
ethyl 2-(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)acetate has a molecular weight of 246.65 g/mol, XLogP of -0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)acetate is sourced from PubChem (CID 746589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).