4-amino-6-chloro-5-iodo-2-[(4-methoxyphenyl)methyl]pyridazin-3-one

C12H11ClIN3O2 — CID 168896400

IUPAC4-amino-6-chloro-5-iodo-2-[(4-methoxyphenyl)methyl]pyridazin-3-one
SMILESCOc1ccc(Cn2nc(Cl)c(I)c(N)c2=O)cc1
InChIInChI=1S/C12H11ClIN3O2/c1-19-8-4-2-7(3-5-8)6-17-12(18)10(15)9(14)11(13)16-17/h2-5H,6,15H2,1H3
InChIKeyOMAAOKJSHHBGRE-UHFFFAOYSA-N
MW391.60 g/mol
LogP2.14
Rot. Bonds3

About 4-amino-6-chloro-5-iodo-2-[(4-methoxyphenyl)methyl]pyridazin-3-one

4-amino-6-chloro-5-iodo-2-[(4-methoxyphenyl)methyl]pyridazin-3-one (PubChem CID 168896400) has the molecular formula C12H11ClIN3O2 and a molecular weight of 391.60 g/mol. Its IUPAC name is 4-amino-6-chloro-5-iodo-2-[(4-methoxyphenyl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name4-amino-6-chloro-5-iodo-2-[(4-methoxyphenyl)methyl]pyridazin-3-one
PubChem CID168896400
Molecular FormulaC12H11ClIN3O2
Molecular Weight391.60 g/mol
Exact Mass390.96
IUPAC Name4-amino-6-chloro-5-iodo-2-[(4-methoxyphenyl)methyl]pyridazin-3-one
SMILESCOc1ccc(Cn2nc(Cl)c(I)c(N)c2=O)cc1
InChIInChI=1S/C12H11ClIN3O2/c1-19-8-4-2-7(3-5-8)6-17-12(18)10(15)9(14)11(13)16-17/h2-5H,6,15H2,1H3
InChIKeyOMAAOKJSHHBGRE-UHFFFAOYSA-N
XLogP2.14
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.60
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-chloro-5-iodo-2-[(4-methoxyphenyl)methyl]pyridazin-3-one?
The IUPAC name of 4-amino-6-chloro-5-iodo-2-[(4-methoxyphenyl)methyl]pyridazin-3-one (CID 168896400) is 4-amino-6-chloro-5-iodo-2-[(4-methoxyphenyl)methyl]pyridazin-3-one.
What is the SMILES notation for 4-amino-6-chloro-5-iodo-2-[(4-methoxyphenyl)methyl]pyridazin-3-one?
The canonical SMILES for 4-amino-6-chloro-5-iodo-2-[(4-methoxyphenyl)methyl]pyridazin-3-one is COc1ccc(Cn2nc(Cl)c(I)c(N)c2=O)cc1.
What is the InChIKey of 4-amino-6-chloro-5-iodo-2-[(4-methoxyphenyl)methyl]pyridazin-3-one?
The InChIKey is OMAAOKJSHHBGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClIN3O2/c1-19-8-4-2-7(3-5-8)6-17-12(18)10(15)9(14)11(13)16-17/h2-5H,6,15H2,1H3.
What are the key properties of 4-amino-6-chloro-5-iodo-2-[(4-methoxyphenyl)methyl]pyridazin-3-one?
4-amino-6-chloro-5-iodo-2-[(4-methoxyphenyl)methyl]pyridazin-3-one has a molecular weight of 391.60 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-chloro-5-iodo-2-[(4-methoxyphenyl)methyl]pyridazin-3-one is sourced from PubChem (CID 168896400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).