3-(3,6-dioxo-1H-pyridazin-2-yl)-N-(4-iodophenyl)propanamide

C13H12IN3O3 — CID 40688096

IUPAC3-(3,6-dioxo-1H-pyridazin-2-yl)-N-(4-iodophenyl)propanamide
SMILESO=C(CCn1[nH]c(=O)ccc1=O)Nc1ccc(I)cc1
InChIInChI=1S/C13H12IN3O3/c14-9-1-3-10(4-2-9)15-11(18)7-8-17-13(20)6-5-12(19)16-17/h1-6H,7-8H2,(H,15,18)(H,16,19)
InChIKeyLMXMUORMHRRXMO-UHFFFAOYSA-N
MW385.16 g/mol
LogP1.17
Rot. Bonds4

About 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-(4-iodophenyl)propanamide

3-(3,6-dioxo-1H-pyridazin-2-yl)-N-(4-iodophenyl)propanamide (PubChem CID 40688096) has the molecular formula C13H12IN3O3 and a molecular weight of 385.16 g/mol. Its IUPAC name is 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-(4-iodophenyl)propanamide.

Molecular Properties

Compound Name3-(3,6-dioxo-1H-pyridazin-2-yl)-N-(4-iodophenyl)propanamide
PubChem CID40688096
Molecular FormulaC13H12IN3O3
Molecular Weight385.16 g/mol
Exact Mass384.99
IUPAC Name3-(3,6-dioxo-1H-pyridazin-2-yl)-N-(4-iodophenyl)propanamide
SMILESO=C(CCn1[nH]c(=O)ccc1=O)Nc1ccc(I)cc1
InChIInChI=1S/C13H12IN3O3/c14-9-1-3-10(4-2-9)15-11(18)7-8-17-13(20)6-5-12(19)16-17/h1-6H,7-8H2,(H,15,18)(H,16,19)
InChIKeyLMXMUORMHRRXMO-UHFFFAOYSA-N
XLogP1.17
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.16
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,6-dioxo-1H-pyridazin-2-yl)-N-phenylpropanamide
CID 40688091
N-(4-cyanophenyl)-4-(3,6-dioxo-1H-pyridazin-2-yl)butanamide
CID 43824263
N-(2-aminophenyl)-3-(3,6-dioxo-1H-pyridazin-2-yl)propanamide
CID 16790022
N,N'-bis(4-iodophenyl)butanediamide
CID 4250378
N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(3,6-dioxo-1H-pyridazin-2-yl)propanamide
CID 4840413
N,N'-bis(4-iodophenyl)nonanediamide
CID 4507998
3-[3-(4-iodoanilino)-3-oxopropyl]sulfanyl-N-(4-iodophenyl)propanamide
CID 4079890
2-(5-bromo-2-oxo-1-pyridinyl)-N-(4-iodophenyl)acetamide
CID 26217273
3-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 30855514
2-(6-amino-5,5-dimethylhexyl)-1H-pyridazine-3,6-dione
CID 106708339
3-[butyl(methyl)amino]-N-(4-iodophenyl)propanamide
CID 108795422
N-[4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]phenyl]-2-methylpropanamide
CID 78804551

Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-(4-iodophenyl)propanamide?
The IUPAC name of 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-(4-iodophenyl)propanamide (CID 40688096) is 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-(4-iodophenyl)propanamide.
What is the SMILES notation for 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-(4-iodophenyl)propanamide?
The canonical SMILES for 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-(4-iodophenyl)propanamide is O=C(CCn1[nH]c(=O)ccc1=O)Nc1ccc(I)cc1.
What is the InChIKey of 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-(4-iodophenyl)propanamide?
The InChIKey is LMXMUORMHRRXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12IN3O3/c14-9-1-3-10(4-2-9)15-11(18)7-8-17-13(20)6-5-12(19)16-17/h1-6H,7-8H2,(H,15,18)(H,16,19).
What are the key properties of 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-(4-iodophenyl)propanamide?
3-(3,6-dioxo-1H-pyridazin-2-yl)-N-(4-iodophenyl)propanamide has a molecular weight of 385.16 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-(4-iodophenyl)propanamide is sourced from PubChem (CID 40688096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).