tert-butyl 6,7-dihydro-[1,4]dioxino[2,3-c]pyridazine-3-carboxylate

C11H14N2O4 — CID 90478097

IUPACtert-butyl 6,7-dihydro-[1,4]dioxino[2,3-c]pyridazine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2c(nn1)OCCO2
InChIInChI=1S/C11H14N2O4/c1-11(2,3)17-10(14)7-6-8-9(13-12-7)16-5-4-15-8/h6H,4-5H2,1-3H3
InChIKeyQXDNXFBFAHWCTP-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.20
Rot. Bonds1

About tert-butyl 6,7-dihydro-[1,4]dioxino[2,3-c]pyridazine-3-carboxylate

tert-butyl 6,7-dihydro-[1,4]dioxino[2,3-c]pyridazine-3-carboxylate (PubChem CID 90478097) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is tert-butyl 6,7-dihydro-[1,4]dioxino[2,3-c]pyridazine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6,7-dihydro-[1,4]dioxino[2,3-c]pyridazine-3-carboxylate
PubChem CID90478097
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Nametert-butyl 6,7-dihydro-[1,4]dioxino[2,3-c]pyridazine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2c(nn1)OCCO2
InChIInChI=1S/C11H14N2O4/c1-11(2,3)17-10(14)7-6-8-9(13-12-7)16-5-4-15-8/h6H,4-5H2,1-3H3
InChIKeyQXDNXFBFAHWCTP-UHFFFAOYSA-N
XLogP1.20
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6,7-dihydro-[1,4]dioxino[2,3-c]pyridazine-3-carboxylate?
The IUPAC name of tert-butyl 6,7-dihydro-[1,4]dioxino[2,3-c]pyridazine-3-carboxylate (CID 90478097) is tert-butyl 6,7-dihydro-[1,4]dioxino[2,3-c]pyridazine-3-carboxylate.
What is the SMILES notation for tert-butyl 6,7-dihydro-[1,4]dioxino[2,3-c]pyridazine-3-carboxylate?
The canonical SMILES for tert-butyl 6,7-dihydro-[1,4]dioxino[2,3-c]pyridazine-3-carboxylate is CC(C)(C)OC(=O)c1cc2c(nn1)OCCO2.
What is the InChIKey of tert-butyl 6,7-dihydro-[1,4]dioxino[2,3-c]pyridazine-3-carboxylate?
The InChIKey is QXDNXFBFAHWCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-11(2,3)17-10(14)7-6-8-9(13-12-7)16-5-4-15-8/h6H,4-5H2,1-3H3.
What are the key properties of tert-butyl 6,7-dihydro-[1,4]dioxino[2,3-c]pyridazine-3-carboxylate?
tert-butyl 6,7-dihydro-[1,4]dioxino[2,3-c]pyridazine-3-carboxylate has a molecular weight of 238.24 g/mol, XLogP of 1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6,7-dihydro-[1,4]dioxino[2,3-c]pyridazine-3-carboxylate is sourced from PubChem (CID 90478097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).