2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(5-hydroxy-4-methylpentyl)acetamide

C12H19N3O4 — CID 107363298

IUPAC2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(5-hydroxy-4-methylpentyl)acetamide
SMILESCC(CO)CCCNC(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C12H19N3O4/c1-9(8-16)3-2-6-13-11(18)7-15-12(19)5-4-10(17)14-15/h4-5,9,16H,2-3,6-8H2,1H3,(H,13,18)(H,14,17)
InChIKeyBHIWMHZVGPVGQB-UHFFFAOYSA-N
MW269.30 g/mol
LogP-0.94
Rot. Bonds7

About 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(5-hydroxy-4-methylpentyl)acetamide

2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(5-hydroxy-4-methylpentyl)acetamide (PubChem CID 107363298) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(5-hydroxy-4-methylpentyl)acetamide.

Molecular Properties

Compound Name2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(5-hydroxy-4-methylpentyl)acetamide
PubChem CID107363298
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(5-hydroxy-4-methylpentyl)acetamide
SMILESCC(CO)CCCNC(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C12H19N3O4/c1-9(8-16)3-2-6-13-11(18)7-15-12(19)5-4-10(17)14-15/h4-5,9,16H,2-3,6-8H2,1H3,(H,13,18)(H,14,17)
InChIKeyBHIWMHZVGPVGQB-UHFFFAOYSA-N
XLogP-0.94
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(5-hydroxy-4-methylpentyl)acetamide?
The IUPAC name of 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(5-hydroxy-4-methylpentyl)acetamide (CID 107363298) is 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(5-hydroxy-4-methylpentyl)acetamide.
What is the SMILES notation for 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(5-hydroxy-4-methylpentyl)acetamide?
The canonical SMILES for 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(5-hydroxy-4-methylpentyl)acetamide is CC(CO)CCCNC(=O)Cn1[nH]c(=O)ccc1=O.
What is the InChIKey of 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(5-hydroxy-4-methylpentyl)acetamide?
The InChIKey is BHIWMHZVGPVGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-9(8-16)3-2-6-13-11(18)7-15-12(19)5-4-10(17)14-15/h4-5,9,16H,2-3,6-8H2,1H3,(H,13,18)(H,14,17).
What are the key properties of 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(5-hydroxy-4-methylpentyl)acetamide?
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(5-hydroxy-4-methylpentyl)acetamide has a molecular weight of 269.30 g/mol, XLogP of -0.94, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(5-hydroxy-4-methylpentyl)acetamide is sourced from PubChem (CID 107363298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).