butyl 1-methyl-6-oxopyridazine-3-carboxylate

C10H14N2O3 — CID 78968870

IUPACbutyl 1-methyl-6-oxopyridazine-3-carboxylate
SMILESCCCCOC(=O)c1ccc(=O)n(C)n1
InChIInChI=1S/C10H14N2O3/c1-3-4-7-15-10(14)8-5-6-9(13)12(2)11-8/h5-6H,3-4,7H2,1-2H3
InChIKeyKIXTXFUDNQAZSY-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.74
Rot. Bonds4

About butyl 1-methyl-6-oxopyridazine-3-carboxylate

butyl 1-methyl-6-oxopyridazine-3-carboxylate (PubChem CID 78968870) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is butyl 1-methyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Namebutyl 1-methyl-6-oxopyridazine-3-carboxylate
PubChem CID78968870
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Namebutyl 1-methyl-6-oxopyridazine-3-carboxylate
SMILESCCCCOC(=O)c1ccc(=O)n(C)n1
InChIInChI=1S/C10H14N2O3/c1-3-4-7-15-10(14)8-5-6-9(13)12(2)11-8/h5-6H,3-4,7H2,1-2H3
InChIKeyKIXTXFUDNQAZSY-UHFFFAOYSA-N
XLogP0.74
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.74
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 1-methyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of butyl 1-methyl-6-oxopyridazine-3-carboxylate (CID 78968870) is butyl 1-methyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for butyl 1-methyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for butyl 1-methyl-6-oxopyridazine-3-carboxylate is CCCCOC(=O)c1ccc(=O)n(C)n1.
What is the InChIKey of butyl 1-methyl-6-oxopyridazine-3-carboxylate?
The InChIKey is KIXTXFUDNQAZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-3-4-7-15-10(14)8-5-6-9(13)12(2)11-8/h5-6H,3-4,7H2,1-2H3.
What are the key properties of butyl 1-methyl-6-oxopyridazine-3-carboxylate?
butyl 1-methyl-6-oxopyridazine-3-carboxylate has a molecular weight of 210.23 g/mol, XLogP of 0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-methyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 78968870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).