5-iodopyrimidine-4-carbaldehyde

C5H3IN2O — CID 71748582

IUPAC5-iodopyrimidine-4-carbaldehyde
SMILESO=Cc1ncncc1I
InChIInChI=1S/C5H3IN2O/c6-4-1-7-3-8-5(4)2-9/h1-3H
InChIKeyBRJXYFSUNGVAFM-UHFFFAOYSA-N
MW234.00 g/mol
LogP0.89
Rot. Bonds1

About 5-iodopyrimidine-4-carbaldehyde

5-iodopyrimidine-4-carbaldehyde (PubChem CID 71748582) has the molecular formula C5H3IN2O and a molecular weight of 234.00 g/mol. Its IUPAC name is 5-iodopyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name5-iodopyrimidine-4-carbaldehyde
PubChem CID71748582
Molecular FormulaC5H3IN2O
Molecular Weight234.00 g/mol
Exact Mass233.93
IUPAC Name5-iodopyrimidine-4-carbaldehyde
SMILESO=Cc1ncncc1I
InChIInChI=1S/C5H3IN2O/c6-4-1-7-3-8-5(4)2-9/h1-3H
InChIKeyBRJXYFSUNGVAFM-UHFFFAOYSA-N
XLogP0.89
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.00
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodopyrimidine-4-carbaldehyde?
The IUPAC name of 5-iodopyrimidine-4-carbaldehyde (CID 71748582) is 5-iodopyrimidine-4-carbaldehyde.
What is the SMILES notation for 5-iodopyrimidine-4-carbaldehyde?
The canonical SMILES for 5-iodopyrimidine-4-carbaldehyde is O=Cc1ncncc1I.
What is the InChIKey of 5-iodopyrimidine-4-carbaldehyde?
The InChIKey is BRJXYFSUNGVAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3IN2O/c6-4-1-7-3-8-5(4)2-9/h1-3H.
What are the key properties of 5-iodopyrimidine-4-carbaldehyde?
5-iodopyrimidine-4-carbaldehyde has a molecular weight of 234.00 g/mol, XLogP of 0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodopyrimidine-4-carbaldehyde is sourced from PubChem (CID 71748582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).