3-(5-iodo-6-oxopyrimidin-1-yl)propanoic acid

C7H7IN2O3 — CID 66310323

IUPAC3-(5-iodo-6-oxopyrimidin-1-yl)propanoic acid
SMILESO=C(O)CCn1cncc(I)c1=O
InChIInChI=1S/C7H7IN2O3/c8-5-3-9-4-10(7(5)13)2-1-6(11)12/h3-4H,1-2H2,(H,11,12)
InChIKeyCZJVJBIODPMALH-UHFFFAOYSA-N
MW294.05 g/mol
LogP0.32
Rot. Bonds3

About 3-(5-iodo-6-oxopyrimidin-1-yl)propanoic acid

3-(5-iodo-6-oxopyrimidin-1-yl)propanoic acid (PubChem CID 66310323) has the molecular formula C7H7IN2O3 and a molecular weight of 294.05 g/mol. Its IUPAC name is 3-(5-iodo-6-oxopyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-iodo-6-oxopyrimidin-1-yl)propanoic acid
PubChem CID66310323
Molecular FormulaC7H7IN2O3
Molecular Weight294.05 g/mol
Exact Mass293.95
IUPAC Name3-(5-iodo-6-oxopyrimidin-1-yl)propanoic acid
SMILESO=C(O)CCn1cncc(I)c1=O
InChIInChI=1S/C7H7IN2O3/c8-5-3-9-4-10(7(5)13)2-1-6(11)12/h3-4H,1-2H2,(H,11,12)
InChIKeyCZJVJBIODPMALH-UHFFFAOYSA-N
XLogP0.32
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.05
LogP ≤ 50.32
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 3-(5-iodo-6-oxopyrimidin-1-yl)propanoic acid?
The IUPAC name of 3-(5-iodo-6-oxopyrimidin-1-yl)propanoic acid (CID 66310323) is 3-(5-iodo-6-oxopyrimidin-1-yl)propanoic acid.
What is the SMILES notation for 3-(5-iodo-6-oxopyrimidin-1-yl)propanoic acid?
The canonical SMILES for 3-(5-iodo-6-oxopyrimidin-1-yl)propanoic acid is O=C(O)CCn1cncc(I)c1=O.
What is the InChIKey of 3-(5-iodo-6-oxopyrimidin-1-yl)propanoic acid?
The InChIKey is CZJVJBIODPMALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7IN2O3/c8-5-3-9-4-10(7(5)13)2-1-6(11)12/h3-4H,1-2H2,(H,11,12).
What are the key properties of 3-(5-iodo-6-oxopyrimidin-1-yl)propanoic acid?
3-(5-iodo-6-oxopyrimidin-1-yl)propanoic acid has a molecular weight of 294.05 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-iodo-6-oxopyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 66310323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).