methyl 6-(4-prop-2-enoyloxybutoxy)pyridazine-3-carboxylate

C13H16N2O5 — CID 58785415

IUPACmethyl 6-(4-prop-2-enoyloxybutoxy)pyridazine-3-carboxylate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)OC)nn1
InChIInChI=1S/C13H16N2O5/c1-3-12(16)20-9-5-4-8-19-11-7-6-10(14-15-11)13(17)18-2/h3,6-7H,1,4-5,8-9H2,2H3
InChIKeyLOAWNXJCYGZRAC-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.15
Rot. Bonds8

About methyl 6-(4-prop-2-enoyloxybutoxy)pyridazine-3-carboxylate

methyl 6-(4-prop-2-enoyloxybutoxy)pyridazine-3-carboxylate (PubChem CID 58785415) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is methyl 6-(4-prop-2-enoyloxybutoxy)pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-prop-2-enoyloxybutoxy)pyridazine-3-carboxylate
PubChem CID58785415
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Namemethyl 6-(4-prop-2-enoyloxybutoxy)pyridazine-3-carboxylate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)OC)nn1
InChIInChI=1S/C13H16N2O5/c1-3-12(16)20-9-5-4-8-19-11-7-6-10(14-15-11)13(17)18-2/h3,6-7H,1,4-5,8-9H2,2H3
InChIKeyLOAWNXJCYGZRAC-UHFFFAOYSA-N
XLogP1.15
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-prop-2-enoyloxybutoxy)pyridazine-3-carboxylate?
The IUPAC name of methyl 6-(4-prop-2-enoyloxybutoxy)pyridazine-3-carboxylate (CID 58785415) is methyl 6-(4-prop-2-enoyloxybutoxy)pyridazine-3-carboxylate.
What is the SMILES notation for methyl 6-(4-prop-2-enoyloxybutoxy)pyridazine-3-carboxylate?
The canonical SMILES for methyl 6-(4-prop-2-enoyloxybutoxy)pyridazine-3-carboxylate is C=CC(=O)OCCCCOc1ccc(C(=O)OC)nn1.
What is the InChIKey of methyl 6-(4-prop-2-enoyloxybutoxy)pyridazine-3-carboxylate?
The InChIKey is LOAWNXJCYGZRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-3-12(16)20-9-5-4-8-19-11-7-6-10(14-15-11)13(17)18-2/h3,6-7H,1,4-5,8-9H2,2H3.
What are the key properties of methyl 6-(4-prop-2-enoyloxybutoxy)pyridazine-3-carboxylate?
methyl 6-(4-prop-2-enoyloxybutoxy)pyridazine-3-carboxylate has a molecular weight of 280.28 g/mol, XLogP of 1.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-prop-2-enoyloxybutoxy)pyridazine-3-carboxylate is sourced from PubChem (CID 58785415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).