3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyridazin-6-one

C13H12N2O3 — CID 43583812

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyridazin-6-one
SMILESO=c1ccc(-c2ccc3c(c2)OCCCO3)n[nH]1
InChIInChI=1S/C13H12N2O3/c16-13-5-3-10(14-15-13)9-2-4-11-12(8-9)18-7-1-6-17-11/h2-5,8H,1,6-7H2,(H,15,16)
InChIKeyRVMURJQGOYVPNA-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.60
Rot. Bonds1

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyridazin-6-one

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyridazin-6-one (PubChem CID 43583812) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyridazin-6-one
PubChem CID43583812
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyridazin-6-one
SMILESO=c1ccc(-c2ccc3c(c2)OCCCO3)n[nH]1
InChIInChI=1S/C13H12N2O3/c16-13-5-3-10(14-15-13)9-2-4-11-12(8-9)18-7-1-6-17-11/h2-5,8H,1,6-7H2,(H,15,16)
InChIKeyRVMURJQGOYVPNA-UHFFFAOYSA-N
XLogP1.60
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyridazin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Zardaverine
CID 5723
6-(4-Methoxyphenyl)-2,3-dihydropyridazin-3-one
CID 2810166
N'-[(Z)-(3-methoxy-4-{[(2E)-3-phenylprop-2-en-1-yl]oxy}phenyl)methylidene]acetohydrazide
CID 25237262
6-(3,4-Dimethoxyphenyl)pyridazin-3-ol
CID 13136110
N-[(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)ethylideneamino]propanamide
CID 44315482
[(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)ethylideneamino]urea
CID 44315530
N-[(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)ethylideneamino]acetamide
CID 44315803
N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]acetamide
CID 9649735
3-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyridazin-6-one
CID 317789
6-(2,3-Dihydro-1,4-benzodioxin-6-yl)pyridazin-3-ol
CID 12196559
N'-[(E)-(3,4-dimethoxyphenyl)methylidene]-6-oxo-1,6-dihydropyridazine-3-carbohydrazide
CID 6884269
N-[(E)-[(3-cyclopentyloxy-4-methoxyphenyl)-phenylmethylidene]amino]acetamide
CID 44315198

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyridazin-6-one?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyridazin-6-one (CID 43583812) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyridazin-6-one?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyridazin-6-one is O=c1ccc(-c2ccc3c(c2)OCCCO3)n[nH]1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyridazin-6-one?
The InChIKey is RVMURJQGOYVPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c16-13-5-3-10(14-15-13)9-2-4-11-12(8-9)18-7-1-6-17-11/h2-5,8H,1,6-7H2,(H,15,16).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyridazin-6-one?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyridazin-6-one has a molecular weight of 244.25 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyridazin-6-one is sourced from PubChem (CID 43583812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).