methyl 6-(2-azabicyclo[2.2.1]heptan-2-yl)pyridazine-3-carboxylate

C12H15N3O2 — CID 133269783

IUPACmethyl 6-(2-azabicyclo[2.2.1]heptan-2-yl)pyridazine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CC3CCC2C3)nn1
InChIInChI=1S/C12H15N3O2/c1-17-12(16)10-4-5-11(14-13-10)15-7-8-2-3-9(15)6-8/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyBVBNIBIOGLTXBE-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.25
Rot. Bonds2

About methyl 6-(2-azabicyclo[2.2.1]heptan-2-yl)pyridazine-3-carboxylate

methyl 6-(2-azabicyclo[2.2.1]heptan-2-yl)pyridazine-3-carboxylate (PubChem CID 133269783) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl 6-(2-azabicyclo[2.2.1]heptan-2-yl)pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-azabicyclo[2.2.1]heptan-2-yl)pyridazine-3-carboxylate
PubChem CID133269783
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Namemethyl 6-(2-azabicyclo[2.2.1]heptan-2-yl)pyridazine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CC3CCC2C3)nn1
InChIInChI=1S/C12H15N3O2/c1-17-12(16)10-4-5-11(14-13-10)15-7-8-2-3-9(15)6-8/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyBVBNIBIOGLTXBE-UHFFFAOYSA-N
XLogP1.25
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-azabicyclo[2.2.1]heptan-2-yl)pyridazine-3-carboxylate?
The IUPAC name of methyl 6-(2-azabicyclo[2.2.1]heptan-2-yl)pyridazine-3-carboxylate (CID 133269783) is methyl 6-(2-azabicyclo[2.2.1]heptan-2-yl)pyridazine-3-carboxylate.
What is the SMILES notation for methyl 6-(2-azabicyclo[2.2.1]heptan-2-yl)pyridazine-3-carboxylate?
The canonical SMILES for methyl 6-(2-azabicyclo[2.2.1]heptan-2-yl)pyridazine-3-carboxylate is COC(=O)c1ccc(N2CC3CCC2C3)nn1.
What is the InChIKey of methyl 6-(2-azabicyclo[2.2.1]heptan-2-yl)pyridazine-3-carboxylate?
The InChIKey is BVBNIBIOGLTXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-17-12(16)10-4-5-11(14-13-10)15-7-8-2-3-9(15)6-8/h4-5,8-9H,2-3,6-7H2,1H3.
What are the key properties of methyl 6-(2-azabicyclo[2.2.1]heptan-2-yl)pyridazine-3-carboxylate?
methyl 6-(2-azabicyclo[2.2.1]heptan-2-yl)pyridazine-3-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-azabicyclo[2.2.1]heptan-2-yl)pyridazine-3-carboxylate is sourced from PubChem (CID 133269783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).