3-[1-fluoro-4-(2-fluorophenyl)-3-methylcyclohexa-2,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one

C17H16F2N2O — CID 155024535

IUPAC3-[1-fluoro-4-(2-fluorophenyl)-3-methylcyclohexa-2,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1=CC(F)(C2=NNC(=O)CC2)C=CC1c1ccccc1F
InChIInChI=1S/C17H16F2N2O/c1-11-10-17(19,15-6-7-16(22)21-20-15)9-8-12(11)13-4-2-3-5-14(13)18/h2-5,8-10,12H,6-7H2,1H3,(H,21,22)
InChIKeyMXGFEBIYXCZQKB-UHFFFAOYSA-N
MW302.32 g/mol
LogP3.40
Rot. Bonds2

About 3-[1-fluoro-4-(2-fluorophenyl)-3-methylcyclohexa-2,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one

3-[1-fluoro-4-(2-fluorophenyl)-3-methylcyclohexa-2,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 155024535) has the molecular formula C17H16F2N2O and a molecular weight of 302.32 g/mol. Its IUPAC name is 3-[1-fluoro-4-(2-fluorophenyl)-3-methylcyclohexa-2,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[1-fluoro-4-(2-fluorophenyl)-3-methylcyclohexa-2,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID155024535
Molecular FormulaC17H16F2N2O
Molecular Weight302.32 g/mol
Exact Mass302.12
IUPAC Name3-[1-fluoro-4-(2-fluorophenyl)-3-methylcyclohexa-2,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1=CC(F)(C2=NNC(=O)CC2)C=CC1c1ccccc1F
InChIInChI=1S/C17H16F2N2O/c1-11-10-17(19,15-6-7-16(22)21-20-15)9-8-12(11)13-4-2-3-5-14(13)18/h2-5,8-10,12H,6-7H2,1H3,(H,21,22)
InChIKeyMXGFEBIYXCZQKB-UHFFFAOYSA-N
XLogP3.40
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-fluoro-4-(2-fluorophenyl)-3-methylcyclohexa-2,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[1-fluoro-4-(2-fluorophenyl)-3-methylcyclohexa-2,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one (CID 155024535) is 3-[1-fluoro-4-(2-fluorophenyl)-3-methylcyclohexa-2,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[1-fluoro-4-(2-fluorophenyl)-3-methylcyclohexa-2,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[1-fluoro-4-(2-fluorophenyl)-3-methylcyclohexa-2,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one is CC1=CC(F)(C2=NNC(=O)CC2)C=CC1c1ccccc1F.
What is the InChIKey of 3-[1-fluoro-4-(2-fluorophenyl)-3-methylcyclohexa-2,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is MXGFEBIYXCZQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O/c1-11-10-17(19,15-6-7-16(22)21-20-15)9-8-12(11)13-4-2-3-5-14(13)18/h2-5,8-10,12H,6-7H2,1H3,(H,21,22).
What are the key properties of 3-[1-fluoro-4-(2-fluorophenyl)-3-methylcyclohexa-2,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one?
3-[1-fluoro-4-(2-fluorophenyl)-3-methylcyclohexa-2,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 302.32 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-fluoro-4-(2-fluorophenyl)-3-methylcyclohexa-2,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 155024535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).