2-(5-iodo-6-oxopyrimidin-1-yl)propanoic acid

C7H7IN2O3 — CID 66310540

IUPAC2-(5-iodo-6-oxopyrimidin-1-yl)propanoic acid
SMILESCC(C(=O)O)n1cncc(I)c1=O
InChIInChI=1S/C7H7IN2O3/c1-4(7(12)13)10-3-9-2-5(8)6(10)11/h2-4H,1H3,(H,12,13)
InChIKeyMMYNYIWTQPADGE-UHFFFAOYSA-N
MW294.05 g/mol
LogP0.49
Rot. Bonds2

About 2-(5-iodo-6-oxopyrimidin-1-yl)propanoic acid

2-(5-iodo-6-oxopyrimidin-1-yl)propanoic acid (PubChem CID 66310540) has the molecular formula C7H7IN2O3 and a molecular weight of 294.05 g/mol. Its IUPAC name is 2-(5-iodo-6-oxopyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(5-iodo-6-oxopyrimidin-1-yl)propanoic acid
PubChem CID66310540
Molecular FormulaC7H7IN2O3
Molecular Weight294.05 g/mol
Exact Mass293.95
IUPAC Name2-(5-iodo-6-oxopyrimidin-1-yl)propanoic acid
SMILESCC(C(=O)O)n1cncc(I)c1=O
InChIInChI=1S/C7H7IN2O3/c1-4(7(12)13)10-3-9-2-5(8)6(10)11/h2-4H,1H3,(H,12,13)
InChIKeyMMYNYIWTQPADGE-UHFFFAOYSA-N
XLogP0.49
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.05
LogP ≤ 50.49
H-Bond Donors ≤ 51
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 2-(5-iodo-6-oxopyrimidin-1-yl)propanoic acid?
The IUPAC name of 2-(5-iodo-6-oxopyrimidin-1-yl)propanoic acid (CID 66310540) is 2-(5-iodo-6-oxopyrimidin-1-yl)propanoic acid.
What is the SMILES notation for 2-(5-iodo-6-oxopyrimidin-1-yl)propanoic acid?
The canonical SMILES for 2-(5-iodo-6-oxopyrimidin-1-yl)propanoic acid is CC(C(=O)O)n1cncc(I)c1=O.
What is the InChIKey of 2-(5-iodo-6-oxopyrimidin-1-yl)propanoic acid?
The InChIKey is MMYNYIWTQPADGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7IN2O3/c1-4(7(12)13)10-3-9-2-5(8)6(10)11/h2-4H,1H3,(H,12,13).
What are the key properties of 2-(5-iodo-6-oxopyrimidin-1-yl)propanoic acid?
2-(5-iodo-6-oxopyrimidin-1-yl)propanoic acid has a molecular weight of 294.05 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-iodo-6-oxopyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 66310540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).