2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetic acid

C6H5IN2O4 — CID 1361763

IUPAC2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetic acid
SMILESO=C(O)Cn1cc(I)c(=O)[nH]c1=O
InChIInChI=1S/C6H5IN2O4/c7-3-1-9(2-4(10)11)6(13)8-5(3)12/h1H,2H2,(H,10,11)(H,8,12,13)
InChIKeyMDDICWDYBXXXBA-UHFFFAOYSA-N
MW296.02 g/mol
LogP-0.77
Rot. Bonds2

About 2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetic acid

2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetic acid (PubChem CID 1361763) has the molecular formula C6H5IN2O4 and a molecular weight of 296.02 g/mol. Its IUPAC name is 2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetic acid
PubChem CID1361763
Molecular FormulaC6H5IN2O4
Molecular Weight296.02 g/mol
Exact Mass295.93
IUPAC Name2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetic acid
SMILESO=C(O)Cn1cc(I)c(=O)[nH]c1=O
InChIInChI=1S/C6H5IN2O4/c7-3-1-9(2-4(10)11)6(13)8-5(3)12/h1H,2H2,(H,10,11)(H,8,12,13)
InChIKeyMDDICWDYBXXXBA-UHFFFAOYSA-N
XLogP-0.77
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.02
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-Dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetic acid
CID 255733
(5-bromo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetic acid
CID 1212068
2-(5-Fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetic acid
CID 1378560
2-(2,6-Dioxo-1,2,3,6-tetrahydropyrimidin-1-yl)acetic acid
CID 2512745
2-(5-Chloro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetic acid
CID 66423960
3-(5-iodo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanoic acid
CID 743198
Methyl 5-iodouracil-1-acetate
CID 15851016
5-Fluorouracil-acetic acid
CID 12844136
N-(5-Fluoro-2,4-dioxo-3,4-dihydropyrimidine-1(2H)-carbonyl)glycine
CID 15725928
2-Fluoro-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid
CID 81297160
2,2-Diamino-2-[(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)amino]acetic acid
CID 123276710
2-Aminoethylglycine-carbonylmethylene-5-iodouracil
CID 4636045

Frequently Asked Questions

What is the IUPAC name of 2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetic acid?
The IUPAC name of 2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetic acid (CID 1361763) is 2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetic acid.
What is the SMILES notation for 2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetic acid?
The canonical SMILES for 2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetic acid is O=C(O)Cn1cc(I)c(=O)[nH]c1=O.
What is the InChIKey of 2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetic acid?
The InChIKey is MDDICWDYBXXXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5IN2O4/c7-3-1-9(2-4(10)11)6(13)8-5(3)12/h1H,2H2,(H,10,11)(H,8,12,13).
What are the key properties of 2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetic acid?
2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetic acid has a molecular weight of 296.02 g/mol, XLogP of -0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetic acid is sourced from PubChem (CID 1361763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).