3-acetyl-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methylpyridazin-4-one

C14H10F2N2O4 — CID 58072183

IUPAC3-acetyl-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methylpyridazin-4-one
SMILESCC(=O)c1nn(-c2cccc3c2OC(F)(F)O3)cc(C)c1=O
InChIInChI=1S/C14H10F2N2O4/c1-7-6-18(17-11(8(2)19)12(7)20)9-4-3-5-10-13(9)22-14(15,16)21-10/h3-6H,1-2H3
InChIKeyQRLFIOPHSZFEDC-UHFFFAOYSA-N
MW308.24 g/mol
LogP2.07
Rot. Bonds2

About 3-acetyl-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methylpyridazin-4-one

3-acetyl-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methylpyridazin-4-one (PubChem CID 58072183) has the molecular formula C14H10F2N2O4 and a molecular weight of 308.24 g/mol. Its IUPAC name is 3-acetyl-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methylpyridazin-4-one.

Molecular Properties

Compound Name3-acetyl-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methylpyridazin-4-one
PubChem CID58072183
Molecular FormulaC14H10F2N2O4
Molecular Weight308.24 g/mol
Exact Mass308.06
IUPAC Name3-acetyl-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methylpyridazin-4-one
SMILESCC(=O)c1nn(-c2cccc3c2OC(F)(F)O3)cc(C)c1=O
InChIInChI=1S/C14H10F2N2O4/c1-7-6-18(17-11(8(2)19)12(7)20)9-4-3-5-10-13(9)22-14(15,16)21-10/h3-6H,1-2H3
InChIKeyQRLFIOPHSZFEDC-UHFFFAOYSA-N
XLogP2.07
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.24
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-4-oxopyridazine-3-carboxylate
CID 58072226
3-Bromo-5-methyl-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one
CID 58072232
1-(2,2-Difluoro-1,3-benzodioxol-4-yl)-5-methyl-4-oxopyridazine-3-carboxylic acid
CID 58072341
3-Acetyl-1-[2-(difluoromethoxy)phenyl]-5-methylpyridazin-4-one
CID 58072374
1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methylpyridazin-4-one
CID 58072389
Methyl 5-methyl-4-oxo-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazine-3-carboxylate
CID 58072405
1-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-methoxy-N,5-dimethyl-4-oxopyridazine-3-carboxamide
CID 58072516
5-Methyl-4-oxo-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazine-3-carboxylic acid
CID 58072520
3-Amino-5-methyl-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one
CID 58072521
1-(2,2-Difluoro-benzo[1,3]dioxol-4-yl)-3-((E)-3-dimethylamino-acryloyl)-1H-pyridazin-4-one
CID 59370134
1-(2,2-Difluoro-benzo[1,3]dioxol-5-yl)-3-((E)-3-dimethylamino-acryloyl)-1H-pyridazin-4-one
CID 59370153
1-(2,2-Difluoro-1,3-benzodioxol-4-yl)-5-methoxy-4-oxo-1,4-dihydropyridazine-3-carboxylic acid
CID 59436145

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methylpyridazin-4-one?
The IUPAC name of 3-acetyl-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methylpyridazin-4-one (CID 58072183) is 3-acetyl-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methylpyridazin-4-one.
What is the SMILES notation for 3-acetyl-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methylpyridazin-4-one?
The canonical SMILES for 3-acetyl-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methylpyridazin-4-one is CC(=O)c1nn(-c2cccc3c2OC(F)(F)O3)cc(C)c1=O.
What is the InChIKey of 3-acetyl-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methylpyridazin-4-one?
The InChIKey is QRLFIOPHSZFEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N2O4/c1-7-6-18(17-11(8(2)19)12(7)20)9-4-3-5-10-13(9)22-14(15,16)21-10/h3-6H,1-2H3.
What are the key properties of 3-acetyl-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methylpyridazin-4-one?
3-acetyl-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methylpyridazin-4-one has a molecular weight of 308.24 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methylpyridazin-4-one is sourced from PubChem (CID 58072183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).