tert-butyl 6-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-3-carboxylate

C15H17N3O4 — CID 138716372

IUPACtert-butyl 6-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-3-carboxylate
SMILESCc1cc(Oc2ccc(C(=O)OC(C)(C)C)cn2)c(=O)[nH]n1
InChIInChI=1S/C15H17N3O4/c1-9-7-11(13(19)18-17-9)21-12-6-5-10(8-16-12)14(20)22-15(2,3)4/h5-8H,1-4H3,(H,18,19)
InChIKeyDXURKLNMSRXQJH-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.22
Rot. Bonds3

About tert-butyl 6-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-3-carboxylate

tert-butyl 6-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-3-carboxylate (PubChem CID 138716372) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is tert-butyl 6-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-3-carboxylate
PubChem CID138716372
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Nametert-butyl 6-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-3-carboxylate
SMILESCc1cc(Oc2ccc(C(=O)OC(C)(C)C)cn2)c(=O)[nH]n1
InChIInChI=1S/C15H17N3O4/c1-9-7-11(13(19)18-17-9)21-12-6-5-10(8-16-12)14(20)22-15(2,3)4/h5-8H,1-4H3,(H,18,19)
InChIKeyDXURKLNMSRXQJH-UHFFFAOYSA-N
XLogP2.22
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 6-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-3-carboxylate (CID 138716372) is tert-butyl 6-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 6-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-3-carboxylate is Cc1cc(Oc2ccc(C(=O)OC(C)(C)C)cn2)c(=O)[nH]n1.
What is the InChIKey of tert-butyl 6-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-3-carboxylate?
The InChIKey is DXURKLNMSRXQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-9-7-11(13(19)18-17-9)21-12-6-5-10(8-16-12)14(20)22-15(2,3)4/h5-8H,1-4H3,(H,18,19).
What are the key properties of tert-butyl 6-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-3-carboxylate?
tert-butyl 6-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-3-carboxylate has a molecular weight of 303.32 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-3-carboxylate is sourced from PubChem (CID 138716372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).