3-(5-iodo-2,4-dioxopyrimidin-1-yl)propanoic acid

C7H7IN2O4 — CID 743198

IUPAC3-(5-iodo-2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESO=C(O)CCn1cc(I)c(=O)[nH]c1=O
InChIInChI=1S/C7H7IN2O4/c8-4-3-10(2-1-5(11)12)7(14)9-6(4)13/h3H,1-2H2,(H,11,12)(H,9,13,14)
InChIKeyMPDRMLZJDIQAOH-UHFFFAOYSA-N
MW310.05 g/mol
LogP-0.38
Rot. Bonds3

About 3-(5-iodo-2,4-dioxopyrimidin-1-yl)propanoic acid

3-(5-iodo-2,4-dioxopyrimidin-1-yl)propanoic acid (PubChem CID 743198) has the molecular formula C7H7IN2O4 and a molecular weight of 310.05 g/mol. Its IUPAC name is 3-(5-iodo-2,4-dioxopyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-iodo-2,4-dioxopyrimidin-1-yl)propanoic acid
PubChem CID743198
Molecular FormulaC7H7IN2O4
Molecular Weight310.05 g/mol
Exact Mass309.95
IUPAC Name3-(5-iodo-2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESO=C(O)CCn1cc(I)c(=O)[nH]c1=O
InChIInChI=1S/C7H7IN2O4/c8-4-3-10(2-1-5(11)12)7(14)9-6(4)13/h3H,1-2H2,(H,11,12)(H,9,13,14)
InChIKeyMPDRMLZJDIQAOH-UHFFFAOYSA-N
XLogP-0.38
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.05
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-iodo-2,4-dioxopyrimidin-1-yl)propanoic acid?
The IUPAC name of 3-(5-iodo-2,4-dioxopyrimidin-1-yl)propanoic acid (CID 743198) is 3-(5-iodo-2,4-dioxopyrimidin-1-yl)propanoic acid.
What is the SMILES notation for 3-(5-iodo-2,4-dioxopyrimidin-1-yl)propanoic acid?
The canonical SMILES for 3-(5-iodo-2,4-dioxopyrimidin-1-yl)propanoic acid is O=C(O)CCn1cc(I)c(=O)[nH]c1=O.
What is the InChIKey of 3-(5-iodo-2,4-dioxopyrimidin-1-yl)propanoic acid?
The InChIKey is MPDRMLZJDIQAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7IN2O4/c8-4-3-10(2-1-5(11)12)7(14)9-6(4)13/h3H,1-2H2,(H,11,12)(H,9,13,14).
What are the key properties of 3-(5-iodo-2,4-dioxopyrimidin-1-yl)propanoic acid?
3-(5-iodo-2,4-dioxopyrimidin-1-yl)propanoic acid has a molecular weight of 310.05 g/mol, XLogP of -0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-iodo-2,4-dioxopyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 743198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).