1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-C-(2-iminoethyl)carbonimidoyl]pyridazin-4-one

C22H16F2N4O5 — CID 90929048

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-C-(2-iminoethyl)carbonimidoyl]pyridazin-4-one
SMILES[H]/N=C/C/C(=N\c1ccc2c(c1)OCCO2)c1nn(-c2ccc3c(c2)OC(F)(F)O3)ccc1=O
InChIInChI=1S/C22H16F2N4O5/c23-22(24)32-18-4-2-14(12-20(18)33-22)28-8-6-16(29)21(27-28)15(5-7-25)26-13-1-3-17-19(11-13)31-10-9-30-17/h1-4,6-8,11-12,25H,5,9-10H2/b25-7+,26-15+
InChIKeyZDABHRVTSKMYNB-MPAMRBDESA-N
MW454.39 g/mol
LogP3.49
Rot. Bonds5

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-C-(2-iminoethyl)carbonimidoyl]pyridazin-4-one

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-C-(2-iminoethyl)carbonimidoyl]pyridazin-4-one (PubChem CID 90929048) has the molecular formula C22H16F2N4O5 and a molecular weight of 454.39 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-C-(2-iminoethyl)carbonimidoyl]pyridazin-4-one.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-C-(2-iminoethyl)carbonimidoyl]pyridazin-4-one
PubChem CID90929048
Molecular FormulaC22H16F2N4O5
Molecular Weight454.39 g/mol
Exact Mass454.11
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-C-(2-iminoethyl)carbonimidoyl]pyridazin-4-one
SMILES[H]/N=C/C/C(=N\c1ccc2c(c1)OCCO2)c1nn(-c2ccc3c(c2)OC(F)(F)O3)ccc1=O
InChIInChI=1S/C22H16F2N4O5/c23-22(24)32-18-4-2-14(12-20(18)33-22)28-8-6-16(29)21(27-28)15(5-7-25)26-13-1-3-17-19(11-13)31-10-9-30-17/h1-4,6-8,11-12,25H,5,9-10H2/b25-7+,26-15+
InChIKeyZDABHRVTSKMYNB-MPAMRBDESA-N
XLogP3.49
TPSA108.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-C-(2-iminoethyl)carbonimidoyl]pyridazin-4-one?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-C-(2-iminoethyl)carbonimidoyl]pyridazin-4-one (CID 90929048) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-C-(2-iminoethyl)carbonimidoyl]pyridazin-4-one.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-C-(2-iminoethyl)carbonimidoyl]pyridazin-4-one?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-C-(2-iminoethyl)carbonimidoyl]pyridazin-4-one is [H]/N=C/C/C(=N\c1ccc2c(c1)OCCO2)c1nn(-c2ccc3c(c2)OC(F)(F)O3)ccc1=O.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-C-(2-iminoethyl)carbonimidoyl]pyridazin-4-one?
The InChIKey is ZDABHRVTSKMYNB-MPAMRBDESA-N. The full InChI is InChI=1S/C22H16F2N4O5/c23-22(24)32-18-4-2-14(12-20(18)33-22)28-8-6-16(29)21(27-28)15(5-7-25)26-13-1-3-17-19(11-13)31-10-9-30-17/h1-4,6-8,11-12,25H,5,9-10H2/b25-7+,26-15+.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-C-(2-iminoethyl)carbonimidoyl]pyridazin-4-one?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-C-(2-iminoethyl)carbonimidoyl]pyridazin-4-one has a molecular weight of 454.39 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-C-(2-iminoethyl)carbonimidoyl]pyridazin-4-one is sourced from PubChem (CID 90929048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).