2-chloro-5-iodo-1H-pyrimidin-6-one

C4H2ClIN2O — CID 50941556

IUPAC2-chloro-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(Cl)ncc1I
InChIInChI=1S/C4H2ClIN2O/c5-4-7-1-2(6)3(9)8-4/h1H,(H,7,8,9)
InChIKeyOEAPCAURHYRHQQ-UHFFFAOYSA-N
MW256.43 g/mol
LogP1.03
Rot. Bonds

About 2-chloro-5-iodo-1H-pyrimidin-6-one

2-chloro-5-iodo-1H-pyrimidin-6-one (PubChem CID 50941556) has the molecular formula C4H2ClIN2O and a molecular weight of 256.43 g/mol. Its IUPAC name is 2-chloro-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-chloro-5-iodo-1H-pyrimidin-6-one
PubChem CID50941556
Molecular FormulaC4H2ClIN2O
Molecular Weight256.43 g/mol
Exact Mass255.89
IUPAC Name2-chloro-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(Cl)ncc1I
InChIInChI=1S/C4H2ClIN2O/c5-4-7-1-2(6)3(9)8-4/h1H,(H,7,8,9)
InChIKeyOEAPCAURHYRHQQ-UHFFFAOYSA-N
XLogP1.03
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.43
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-chloro-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 2-chloro-5-iodo-1H-pyrimidin-6-one (CID 50941556) is 2-chloro-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 2-chloro-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 2-chloro-5-iodo-1H-pyrimidin-6-one is O=c1[nH]c(Cl)ncc1I.
What is the InChIKey of 2-chloro-5-iodo-1H-pyrimidin-6-one?
The InChIKey is OEAPCAURHYRHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2ClIN2O/c5-4-7-1-2(6)3(9)8-4/h1H,(H,7,8,9).
What are the key properties of 2-chloro-5-iodo-1H-pyrimidin-6-one?
2-chloro-5-iodo-1H-pyrimidin-6-one has a molecular weight of 256.43 g/mol, XLogP of 1.03, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 50941556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).