3-[(E)-3-chloroprop-2-enyl]-5-iodo-2-methylpyrimidin-4-one

C8H8ClIN2O — CID 66342703

IUPAC3-[(E)-3-chloroprop-2-enyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1C/C=C/Cl
InChIInChI=1S/C8H8ClIN2O/c1-6-11-5-7(10)8(13)12(6)4-2-3-9/h2-3,5H,4H2,1H3/b3-2+
InChIKeyMTMMMYANIFMGME-NSCUHMNNSA-N
MW310.52 g/mol
LogP1.91
Rot. Bonds2

About 3-[(E)-3-chloroprop-2-enyl]-5-iodo-2-methylpyrimidin-4-one

3-[(E)-3-chloroprop-2-enyl]-5-iodo-2-methylpyrimidin-4-one (PubChem CID 66342703) has the molecular formula C8H8ClIN2O and a molecular weight of 310.52 g/mol. Its IUPAC name is 3-[(E)-3-chloroprop-2-enyl]-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(E)-3-chloroprop-2-enyl]-5-iodo-2-methylpyrimidin-4-one
PubChem CID66342703
Molecular FormulaC8H8ClIN2O
Molecular Weight310.52 g/mol
Exact Mass309.94
IUPAC Name3-[(E)-3-chloroprop-2-enyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1C/C=C/Cl
InChIInChI=1S/C8H8ClIN2O/c1-6-11-5-7(10)8(13)12(6)4-2-3-9/h2-3,5H,4H2,1H3/b3-2+
InChIKeyMTMMMYANIFMGME-NSCUHMNNSA-N
XLogP1.91
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.52
LogP ≤ 51.91
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 3-[(E)-3-chloroprop-2-enyl]-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-[(E)-3-chloroprop-2-enyl]-5-iodo-2-methylpyrimidin-4-one (CID 66342703) is 3-[(E)-3-chloroprop-2-enyl]-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(E)-3-chloroprop-2-enyl]-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[(E)-3-chloroprop-2-enyl]-5-iodo-2-methylpyrimidin-4-one is Cc1ncc(I)c(=O)n1C/C=C/Cl.
What is the InChIKey of 3-[(E)-3-chloroprop-2-enyl]-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is MTMMMYANIFMGME-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H8ClIN2O/c1-6-11-5-7(10)8(13)12(6)4-2-3-9/h2-3,5H,4H2,1H3/b3-2+.
What are the key properties of 3-[(E)-3-chloroprop-2-enyl]-5-iodo-2-methylpyrimidin-4-one?
3-[(E)-3-chloroprop-2-enyl]-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 310.52 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-chloroprop-2-enyl]-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 66342703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).