2-[(5-iodo-2,4-dioxopyrimidin-1-yl)methoxy]ethyl acetate

C9H11IN2O5 — CID 15954383

IUPAC2-[(5-iodo-2,4-dioxopyrimidin-1-yl)methoxy]ethyl acetate
SMILESCC(=O)OCCOCn1cc(I)c(=O)[nH]c1=O
InChIInChI=1S/C9H11IN2O5/c1-6(13)17-3-2-16-5-12-4-7(10)8(14)11-9(12)15/h4H,2-3,5H2,1H3,(H,11,14,15)
InChIKeyPQMMBDHYPCKLIQ-UHFFFAOYSA-N
MW354.10 g/mol
LogP-0.32
Rot. Bonds5

About 2-[(5-iodo-2,4-dioxopyrimidin-1-yl)methoxy]ethyl acetate

2-[(5-iodo-2,4-dioxopyrimidin-1-yl)methoxy]ethyl acetate (PubChem CID 15954383) has the molecular formula C9H11IN2O5 and a molecular weight of 354.10 g/mol. Its IUPAC name is 2-[(5-iodo-2,4-dioxopyrimidin-1-yl)methoxy]ethyl acetate.

Molecular Properties

Compound Name2-[(5-iodo-2,4-dioxopyrimidin-1-yl)methoxy]ethyl acetate
PubChem CID15954383
Molecular FormulaC9H11IN2O5
Molecular Weight354.10 g/mol
Exact Mass353.97
IUPAC Name2-[(5-iodo-2,4-dioxopyrimidin-1-yl)methoxy]ethyl acetate
SMILESCC(=O)OCCOCn1cc(I)c(=O)[nH]c1=O
InChIInChI=1S/C9H11IN2O5/c1-6(13)17-3-2-16-5-12-4-7(10)8(14)11-9(12)15/h4H,2-3,5H2,1H3,(H,11,14,15)
InChIKeyPQMMBDHYPCKLIQ-UHFFFAOYSA-N
XLogP-0.32
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.10
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-iodo-2,4-dioxopyrimidin-1-yl)methoxy]ethyl acetate?
The IUPAC name of 2-[(5-iodo-2,4-dioxopyrimidin-1-yl)methoxy]ethyl acetate (CID 15954383) is 2-[(5-iodo-2,4-dioxopyrimidin-1-yl)methoxy]ethyl acetate.
What is the SMILES notation for 2-[(5-iodo-2,4-dioxopyrimidin-1-yl)methoxy]ethyl acetate?
The canonical SMILES for 2-[(5-iodo-2,4-dioxopyrimidin-1-yl)methoxy]ethyl acetate is CC(=O)OCCOCn1cc(I)c(=O)[nH]c1=O.
What is the InChIKey of 2-[(5-iodo-2,4-dioxopyrimidin-1-yl)methoxy]ethyl acetate?
The InChIKey is PQMMBDHYPCKLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN2O5/c1-6(13)17-3-2-16-5-12-4-7(10)8(14)11-9(12)15/h4H,2-3,5H2,1H3,(H,11,14,15).
What are the key properties of 2-[(5-iodo-2,4-dioxopyrimidin-1-yl)methoxy]ethyl acetate?
2-[(5-iodo-2,4-dioxopyrimidin-1-yl)methoxy]ethyl acetate has a molecular weight of 354.10 g/mol, XLogP of -0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-iodo-2,4-dioxopyrimidin-1-yl)methoxy]ethyl acetate is sourced from PubChem (CID 15954383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).