4-amino-2-benzyl-6-chloro-5-iodopyridazin-3-one

C11H9ClIN3O — CID 170737097

IUPAC4-amino-2-benzyl-6-chloro-5-iodopyridazin-3-one
SMILESNc1c(I)c(Cl)nn(Cc2ccccc2)c1=O
InChIInChI=1S/C11H9ClIN3O/c12-10-8(13)9(14)11(17)16(15-10)6-7-4-2-1-3-5-7/h1-5H,6,14H2
InChIKeyFXMSFTOUHADXBS-UHFFFAOYSA-N
MW361.57 g/mol
LogP2.13
Rot. Bonds2

About 4-amino-2-benzyl-6-chloro-5-iodopyridazin-3-one

4-amino-2-benzyl-6-chloro-5-iodopyridazin-3-one (PubChem CID 170737097) has the molecular formula C11H9ClIN3O and a molecular weight of 361.57 g/mol. Its IUPAC name is 4-amino-2-benzyl-6-chloro-5-iodopyridazin-3-one.

Molecular Properties

Compound Name4-amino-2-benzyl-6-chloro-5-iodopyridazin-3-one
PubChem CID170737097
Molecular FormulaC11H9ClIN3O
Molecular Weight361.57 g/mol
Exact Mass360.95
IUPAC Name4-amino-2-benzyl-6-chloro-5-iodopyridazin-3-one
SMILESNc1c(I)c(Cl)nn(Cc2ccccc2)c1=O
InChIInChI=1S/C11H9ClIN3O/c12-10-8(13)9(14)11(17)16(15-10)6-7-4-2-1-3-5-7/h1-5H,6,14H2
InChIKeyFXMSFTOUHADXBS-UHFFFAOYSA-N
XLogP2.13
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.57
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-2-benzyl-6-chloro-5-iodopyridazin-3-one?
The IUPAC name of 4-amino-2-benzyl-6-chloro-5-iodopyridazin-3-one (CID 170737097) is 4-amino-2-benzyl-6-chloro-5-iodopyridazin-3-one.
What is the SMILES notation for 4-amino-2-benzyl-6-chloro-5-iodopyridazin-3-one?
The canonical SMILES for 4-amino-2-benzyl-6-chloro-5-iodopyridazin-3-one is Nc1c(I)c(Cl)nn(Cc2ccccc2)c1=O.
What is the InChIKey of 4-amino-2-benzyl-6-chloro-5-iodopyridazin-3-one?
The InChIKey is FXMSFTOUHADXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClIN3O/c12-10-8(13)9(14)11(17)16(15-10)6-7-4-2-1-3-5-7/h1-5H,6,14H2.
What are the key properties of 4-amino-2-benzyl-6-chloro-5-iodopyridazin-3-one?
4-amino-2-benzyl-6-chloro-5-iodopyridazin-3-one has a molecular weight of 361.57 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-benzyl-6-chloro-5-iodopyridazin-3-one is sourced from PubChem (CID 170737097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).