1-(5-iodopyrimidin-4-yl)butan-2-one

C8H9IN2O — CID 66318885

IUPAC1-(5-iodopyrimidin-4-yl)butan-2-one
SMILESCCC(=O)Cc1ncncc1I
InChIInChI=1S/C8H9IN2O/c1-2-6(12)3-8-7(9)4-10-5-11-8/h4-5H,2-3H2,1H3
InChIKeyRROHQNBSOATORT-UHFFFAOYSA-N
MW276.08 g/mol
LogP1.60
Rot. Bonds3

About 1-(5-iodopyrimidin-4-yl)butan-2-one

1-(5-iodopyrimidin-4-yl)butan-2-one (PubChem CID 66318885) has the molecular formula C8H9IN2O and a molecular weight of 276.08 g/mol. Its IUPAC name is 1-(5-iodopyrimidin-4-yl)butan-2-one.

Molecular Properties

Compound Name1-(5-iodopyrimidin-4-yl)butan-2-one
PubChem CID66318885
Molecular FormulaC8H9IN2O
Molecular Weight276.08 g/mol
Exact Mass275.98
IUPAC Name1-(5-iodopyrimidin-4-yl)butan-2-one
SMILESCCC(=O)Cc1ncncc1I
InChIInChI=1S/C8H9IN2O/c1-2-6(12)3-8-7(9)4-10-5-11-8/h4-5H,2-3H2,1H3
InChIKeyRROHQNBSOATORT-UHFFFAOYSA-N
XLogP1.60
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.08
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-iodopyrimidin-4-yl)butan-2-one?
The IUPAC name of 1-(5-iodopyrimidin-4-yl)butan-2-one (CID 66318885) is 1-(5-iodopyrimidin-4-yl)butan-2-one.
What is the SMILES notation for 1-(5-iodopyrimidin-4-yl)butan-2-one?
The canonical SMILES for 1-(5-iodopyrimidin-4-yl)butan-2-one is CCC(=O)Cc1ncncc1I.
What is the InChIKey of 1-(5-iodopyrimidin-4-yl)butan-2-one?
The InChIKey is RROHQNBSOATORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IN2O/c1-2-6(12)3-8-7(9)4-10-5-11-8/h4-5H,2-3H2,1H3.
What are the key properties of 1-(5-iodopyrimidin-4-yl)butan-2-one?
1-(5-iodopyrimidin-4-yl)butan-2-one has a molecular weight of 276.08 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-iodopyrimidin-4-yl)butan-2-one is sourced from PubChem (CID 66318885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).