2-[(4-chlorophenyl)methyl]-5-iodopyridazin-3-one

C11H8ClIN2O — CID 114553418

IUPAC2-[(4-chlorophenyl)methyl]-5-iodopyridazin-3-one
SMILESO=c1cc(I)cnn1Cc1ccc(Cl)cc1
InChIInChI=1S/C11H8ClIN2O/c12-9-3-1-8(2-4-9)7-15-11(16)5-10(13)6-14-15/h1-6H,7H2
InChIKeySYUJUOMZXYQPIZ-UHFFFAOYSA-N
MW346.56 g/mol
LogP2.55
Rot. Bonds2

About 2-[(4-chlorophenyl)methyl]-5-iodopyridazin-3-one

2-[(4-chlorophenyl)methyl]-5-iodopyridazin-3-one (PubChem CID 114553418) has the molecular formula C11H8ClIN2O and a molecular weight of 346.56 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-5-iodopyridazin-3-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-5-iodopyridazin-3-one
PubChem CID114553418
Molecular FormulaC11H8ClIN2O
Molecular Weight346.56 g/mol
Exact Mass345.94
IUPAC Name2-[(4-chlorophenyl)methyl]-5-iodopyridazin-3-one
SMILESO=c1cc(I)cnn1Cc1ccc(Cl)cc1
InChIInChI=1S/C11H8ClIN2O/c12-9-3-1-8(2-4-9)7-15-11(16)5-10(13)6-14-15/h1-6H,7H2
InChIKeySYUJUOMZXYQPIZ-UHFFFAOYSA-N
XLogP2.55
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.56
LogP ≤ 52.55
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 2-[(4-chlorophenyl)methyl]-5-iodopyridazin-3-one?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-5-iodopyridazin-3-one (CID 114553418) is 2-[(4-chlorophenyl)methyl]-5-iodopyridazin-3-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-5-iodopyridazin-3-one?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-5-iodopyridazin-3-one is O=c1cc(I)cnn1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-5-iodopyridazin-3-one?
The InChIKey is SYUJUOMZXYQPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClIN2O/c12-9-3-1-8(2-4-9)7-15-11(16)5-10(13)6-14-15/h1-6H,7H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]-5-iodopyridazin-3-one?
2-[(4-chlorophenyl)methyl]-5-iodopyridazin-3-one has a molecular weight of 346.56 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-5-iodopyridazin-3-one is sourced from PubChem (CID 114553418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).