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

C7H7IN2O4 — CID 15851016

IUPACmethyl 2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetate
SMILESCOC(=O)Cn1cc(I)c(=O)[nH]c1=O
InChIInChI=1S/C7H7IN2O4/c1-14-5(11)3-10-2-4(8)6(12)9-7(10)13/h2H,3H2,1H3,(H,9,12,13)
InChIKeyCTXPXFJGBFKKNC-UHFFFAOYSA-N
MW310.05 g/mol
LogP-0.69
Rot. Bonds2

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

methyl 2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetate (PubChem CID 15851016) has the molecular formula C7H7IN2O4 and a molecular weight of 310.05 g/mol. Its IUPAC name is methyl 2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetate
PubChem CID15851016
Molecular FormulaC7H7IN2O4
Molecular Weight310.05 g/mol
Exact Mass309.95
IUPAC Namemethyl 2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetate
SMILESCOC(=O)Cn1cc(I)c(=O)[nH]c1=O
InChIInChI=1S/C7H7IN2O4/c1-14-5(11)3-10-2-4(8)6(12)9-7(10)13/h2H,3H2,1H3,(H,9,12,13)
InChIKeyCTXPXFJGBFKKNC-UHFFFAOYSA-N
XLogP-0.69
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.05
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetate?
The IUPAC name of methyl 2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetate (CID 15851016) is methyl 2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetate.
What is the SMILES notation for methyl 2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetate?
The canonical SMILES for methyl 2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetate is COC(=O)Cn1cc(I)c(=O)[nH]c1=O.
What is the InChIKey of methyl 2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetate?
The InChIKey is CTXPXFJGBFKKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7IN2O4/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-iodo-2,4-dioxopyrimidin-1-yl)acetate?
methyl 2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetate has a molecular weight of 310.05 g/mol, XLogP of -0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetate is sourced from PubChem (CID 15851016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).