3-fluoro-5-(4'-iodospiro[1,3-dioxolane-2,5'-6,7-dihydrocyclopenta[d]pyridazine]-1'-yl)oxybenzonitrile

C16H11FIN3O3 — CID 134540104

IUPAC3-fluoro-5-(4'-iodospiro[1,3-dioxolane-2,5'-6,7-dihydrocyclopenta[d]pyridazine]-1'-yl)oxybenzonitrile
SMILESN#Cc1cc(F)cc(Oc2nnc(I)c3c2CCC32OCCO2)c1
InChIInChI=1S/C16H11FIN3O3/c17-10-5-9(8-19)6-11(7-10)24-15-12-1-2-16(22-3-4-23-16)13(12)14(18)20-21-15/h5-7H,1-4H2
InChIKeyOVWFAMFZLFWZNE-UHFFFAOYSA-N
MW439.18 g/mol
LogP3.03
Rot. Bonds2

About 3-fluoro-5-(4'-iodospiro[1,3-dioxolane-2,5'-6,7-dihydrocyclopenta[d]pyridazine]-1'-yl)oxybenzonitrile

3-fluoro-5-(4'-iodospiro[1,3-dioxolane-2,5'-6,7-dihydrocyclopenta[d]pyridazine]-1'-yl)oxybenzonitrile (PubChem CID 134540104) has the molecular formula C16H11FIN3O3 and a molecular weight of 439.18 g/mol. Its IUPAC name is 3-fluoro-5-(4'-iodospiro[1,3-dioxolane-2,5'-6,7-dihydrocyclopenta[d]pyridazine]-1'-yl)oxybenzonitrile.

Molecular Properties

Compound Name3-fluoro-5-(4'-iodospiro[1,3-dioxolane-2,5'-6,7-dihydrocyclopenta[d]pyridazine]-1'-yl)oxybenzonitrile
PubChem CID134540104
Molecular FormulaC16H11FIN3O3
Molecular Weight439.18 g/mol
Exact Mass438.98
IUPAC Name3-fluoro-5-(4'-iodospiro[1,3-dioxolane-2,5'-6,7-dihydrocyclopenta[d]pyridazine]-1'-yl)oxybenzonitrile
SMILESN#Cc1cc(F)cc(Oc2nnc(I)c3c2CCC32OCCO2)c1
InChIInChI=1S/C16H11FIN3O3/c17-10-5-9(8-19)6-11(7-10)24-15-12-1-2-16(22-3-4-23-16)13(12)14(18)20-21-15/h5-7H,1-4H2
InChIKeyOVWFAMFZLFWZNE-UHFFFAOYSA-N
XLogP3.03
TPSA77.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.18
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-5-[1'-(trifluoromethyl)spiro[1,3-dioxolane-2,7'-5,6-dihydrocyclopenta[d]pyridazine]-4'-yl]oxybenzonitrile
CID 122515033
3-[[(7R)-6,6-difluoro-7-hydroxy-5,7-dihydrocyclopenta[d]pyrimidin-4-yl]oxy]-5-fluorobenzonitrile
CID 154631225
3-(3,5-dimethylphenoxy)-5-fluorobenzonitrile
CID 102817820
3-fluoro-5-[6'-fluoro-5'-oxo-1'-(trifluoromethyl)spiro[1,3-dioxolane-2,7'-6H-cyclopenta[c]pyridine]-4'-yl]oxybenzonitrile
CID 122515057
3-fluoro-5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzonitrile
CID 102818056
3-(3-chloro-2-fluorophenoxy)-5-fluorobenzonitrile
CID 102818270
3-[(1-bromo-7-oxo-5,6-dihydrocyclopenta[c]pyridin-4-yl)oxy]-5-fluorobenzonitrile
CID 156705570
3-[[(8aR)-1,1,2,2-tetrafluoro-8a-hydroxy-7,8-dihydro-6H-acenaphthylen-5-yl]oxy]-5-fluorobenzonitrile
CID 155590227
3-(2-bromo-4-fluorophenoxy)-5-fluorobenzonitrile
CID 102817771
3-fluoro-5-[(2-methyl-3-pyridinyl)oxy]benzonitrile
CID 102818187
3-fluoro-5-(2-fluoro-5-methylphenoxy)benzonitrile
CID 102818151
3-(4-chloro-3,5-dimethylphenoxy)-5-fluorobenzonitrile
CID 102817962

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(4'-iodospiro[1,3-dioxolane-2,5'-6,7-dihydrocyclopenta[d]pyridazine]-1'-yl)oxybenzonitrile?
The IUPAC name of 3-fluoro-5-(4'-iodospiro[1,3-dioxolane-2,5'-6,7-dihydrocyclopenta[d]pyridazine]-1'-yl)oxybenzonitrile (CID 134540104) is 3-fluoro-5-(4'-iodospiro[1,3-dioxolane-2,5'-6,7-dihydrocyclopenta[d]pyridazine]-1'-yl)oxybenzonitrile.
What is the SMILES notation for 3-fluoro-5-(4'-iodospiro[1,3-dioxolane-2,5'-6,7-dihydrocyclopenta[d]pyridazine]-1'-yl)oxybenzonitrile?
The canonical SMILES for 3-fluoro-5-(4'-iodospiro[1,3-dioxolane-2,5'-6,7-dihydrocyclopenta[d]pyridazine]-1'-yl)oxybenzonitrile is N#Cc1cc(F)cc(Oc2nnc(I)c3c2CCC32OCCO2)c1.
What is the InChIKey of 3-fluoro-5-(4'-iodospiro[1,3-dioxolane-2,5'-6,7-dihydrocyclopenta[d]pyridazine]-1'-yl)oxybenzonitrile?
The InChIKey is OVWFAMFZLFWZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FIN3O3/c17-10-5-9(8-19)6-11(7-10)24-15-12-1-2-16(22-3-4-23-16)13(12)14(18)20-21-15/h5-7H,1-4H2.
What are the key properties of 3-fluoro-5-(4'-iodospiro[1,3-dioxolane-2,5'-6,7-dihydrocyclopenta[d]pyridazine]-1'-yl)oxybenzonitrile?
3-fluoro-5-(4'-iodospiro[1,3-dioxolane-2,5'-6,7-dihydrocyclopenta[d]pyridazine]-1'-yl)oxybenzonitrile has a molecular weight of 439.18 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(4'-iodospiro[1,3-dioxolane-2,5'-6,7-dihydrocyclopenta[d]pyridazine]-1'-yl)oxybenzonitrile is sourced from PubChem (CID 134540104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).