3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one

C13H13N3O3 — CID 61259094

IUPAC3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(C(=O)N2CCOc3ccccc32)=NN1
InChIInChI=1S/C13H13N3O3/c17-12-6-5-9(14-15-12)13(18)16-7-8-19-11-4-2-1-3-10(11)16/h1-4H,5-8H2,(H,15,17)
InChIKeySGYFWJWPUCSSEY-UHFFFAOYSA-N
MW259.26 g/mol
LogP0.68
Rot. Bonds1

About 3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one

3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 61259094) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one
PubChem CID61259094
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(C(=O)N2CCOc3ccccc32)=NN1
InChIInChI=1S/C13H13N3O3/c17-12-6-5-9(14-15-12)13(18)16-7-8-19-11-4-2-1-3-10(11)16/h1-4H,5-8H2,(H,15,17)
InChIKeySGYFWJWPUCSSEY-UHFFFAOYSA-N
XLogP0.68
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one (CID 61259094) is 3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one is O=C1CCC(C(=O)N2CCOc3ccccc32)=NN1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is SGYFWJWPUCSSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c17-12-6-5-9(14-15-12)13(18)16-7-8-19-11-4-2-1-3-10(11)16/h1-4H,5-8H2,(H,15,17).
What are the key properties of 3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one?
3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 259.26 g/mol, XLogP of 0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 61259094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).