butyl 2-(4-methyl-6-oxopyridazin-1-yl)acetate

C11H16N2O3 — CID 106548429

IUPACbutyl 2-(4-methyl-6-oxopyridazin-1-yl)acetate
SMILESCCCCOC(=O)Cn1ncc(C)cc1=O
InChIInChI=1S/C11H16N2O3/c1-3-4-5-16-11(15)8-13-10(14)6-9(2)7-12-13/h6-7H,3-5,8H2,1-2H3
InChIKeyNRCUMEVHIJJXOF-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.90
Rot. Bonds5

About butyl 2-(4-methyl-6-oxopyridazin-1-yl)acetate

butyl 2-(4-methyl-6-oxopyridazin-1-yl)acetate (PubChem CID 106548429) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is butyl 2-(4-methyl-6-oxopyridazin-1-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(4-methyl-6-oxopyridazin-1-yl)acetate
PubChem CID106548429
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Namebutyl 2-(4-methyl-6-oxopyridazin-1-yl)acetate
SMILESCCCCOC(=O)Cn1ncc(C)cc1=O
InChIInChI=1S/C11H16N2O3/c1-3-4-5-16-11(15)8-13-10(14)6-9(2)7-12-13/h6-7H,3-5,8H2,1-2H3
InChIKeyNRCUMEVHIJJXOF-UHFFFAOYSA-N
XLogP0.90
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.90
H-Bond Donors ≤ 50
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 butyl 2-(4-methyl-6-oxopyridazin-1-yl)acetate?
The IUPAC name of butyl 2-(4-methyl-6-oxopyridazin-1-yl)acetate (CID 106548429) is butyl 2-(4-methyl-6-oxopyridazin-1-yl)acetate.
What is the SMILES notation for butyl 2-(4-methyl-6-oxopyridazin-1-yl)acetate?
The canonical SMILES for butyl 2-(4-methyl-6-oxopyridazin-1-yl)acetate is CCCCOC(=O)Cn1ncc(C)cc1=O.
What is the InChIKey of butyl 2-(4-methyl-6-oxopyridazin-1-yl)acetate?
The InChIKey is NRCUMEVHIJJXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-3-4-5-16-11(15)8-13-10(14)6-9(2)7-12-13/h6-7H,3-5,8H2,1-2H3.
What are the key properties of butyl 2-(4-methyl-6-oxopyridazin-1-yl)acetate?
butyl 2-(4-methyl-6-oxopyridazin-1-yl)acetate has a molecular weight of 224.26 g/mol, XLogP of 0.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4-methyl-6-oxopyridazin-1-yl)acetate is sourced from PubChem (CID 106548429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).