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

C12H16N2O4 — CID 91324685

IUPACmethyl 4-butyl-6,7-dihydro-[1,4]dioxino[2,3-c]pyridazine-3-carboxylate
SMILESCCCCc1c(C(=O)OC)nnc2c1OCCO2
InChIInChI=1S/C12H16N2O4/c1-3-4-5-8-9(12(15)16-2)13-14-11-10(8)17-6-7-18-11/h3-7H2,1-2H3
InChIKeyGJVJWPGFOXAEEK-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.38
Rot. Bonds4

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

methyl 4-butyl-6,7-dihydro-[1,4]dioxino[2,3-c]pyridazine-3-carboxylate (PubChem CID 91324685) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 4-butyl-6,7-dihydro-[1,4]dioxino[2,3-c]pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-butyl-6,7-dihydro-[1,4]dioxino[2,3-c]pyridazine-3-carboxylate
PubChem CID91324685
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namemethyl 4-butyl-6,7-dihydro-[1,4]dioxino[2,3-c]pyridazine-3-carboxylate
SMILESCCCCc1c(C(=O)OC)nnc2c1OCCO2
InChIInChI=1S/C12H16N2O4/c1-3-4-5-8-9(12(15)16-2)13-14-11-10(8)17-6-7-18-11/h3-7H2,1-2H3
InChIKeyGJVJWPGFOXAEEK-UHFFFAOYSA-N
XLogP1.38
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-butyl-6,7-dihydro-[1,4]dioxino[2,3-c]pyridazine-3-carboxylate?
The IUPAC name of methyl 4-butyl-6,7-dihydro-[1,4]dioxino[2,3-c]pyridazine-3-carboxylate (CID 91324685) is methyl 4-butyl-6,7-dihydro-[1,4]dioxino[2,3-c]pyridazine-3-carboxylate.
What is the SMILES notation for methyl 4-butyl-6,7-dihydro-[1,4]dioxino[2,3-c]pyridazine-3-carboxylate?
The canonical SMILES for methyl 4-butyl-6,7-dihydro-[1,4]dioxino[2,3-c]pyridazine-3-carboxylate is CCCCc1c(C(=O)OC)nnc2c1OCCO2.
What is the InChIKey of methyl 4-butyl-6,7-dihydro-[1,4]dioxino[2,3-c]pyridazine-3-carboxylate?
The InChIKey is GJVJWPGFOXAEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-4-5-8-9(12(15)16-2)13-14-11-10(8)17-6-7-18-11/h3-7H2,1-2H3.
What are the key properties of methyl 4-butyl-6,7-dihydro-[1,4]dioxino[2,3-c]pyridazine-3-carboxylate?
methyl 4-butyl-6,7-dihydro-[1,4]dioxino[2,3-c]pyridazine-3-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-butyl-6,7-dihydro-[1,4]dioxino[2,3-c]pyridazine-3-carboxylate is sourced from PubChem (CID 91324685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).