3-[(1-bromo-7-oxo-5,6-dihydrocyclopenta[c]pyridin-4-yl)oxy]-5-fluorobenzonitrile

C15H8BrFN2O2 — CID 156705570

IUPAC3-[(1-bromo-7-oxo-5,6-dihydrocyclopenta[c]pyridin-4-yl)oxy]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Oc2cnc(Br)c3c2CCC3=O)c1
InChIInChI=1S/C15H8BrFN2O2/c16-15-14-11(1-2-12(14)20)13(7-19-15)21-10-4-8(6-18)3-9(17)5-10/h3-5,7H,1-2H2
InChIKeyVVQOQLDSTBYDIM-UHFFFAOYSA-N
MW347.14 g/mol
LogP3.78
Rot. Bonds2

About 3-[(1-bromo-7-oxo-5,6-dihydrocyclopenta[c]pyridin-4-yl)oxy]-5-fluorobenzonitrile

3-[(1-bromo-7-oxo-5,6-dihydrocyclopenta[c]pyridin-4-yl)oxy]-5-fluorobenzonitrile (PubChem CID 156705570) has the molecular formula C15H8BrFN2O2 and a molecular weight of 347.14 g/mol. Its IUPAC name is 3-[(1-bromo-7-oxo-5,6-dihydrocyclopenta[c]pyridin-4-yl)oxy]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(1-bromo-7-oxo-5,6-dihydrocyclopenta[c]pyridin-4-yl)oxy]-5-fluorobenzonitrile
PubChem CID156705570
Molecular FormulaC15H8BrFN2O2
Molecular Weight347.14 g/mol
Exact Mass345.98
IUPAC Name3-[(1-bromo-7-oxo-5,6-dihydrocyclopenta[c]pyridin-4-yl)oxy]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Oc2cnc(Br)c3c2CCC3=O)c1
InChIInChI=1S/C15H8BrFN2O2/c16-15-14-11(1-2-12(14)20)13(7-19-15)21-10-4-8(6-18)3-9(17)5-10/h3-5,7H,1-2H2
InChIKeyVVQOQLDSTBYDIM-UHFFFAOYSA-N
XLogP3.78
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.14
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[7-(3-cyano-5-fluorophenoxy)-3-oxo-1,2-dihydroinden-4-yl]ethanesulfinate
CID 146662701
3-[(7-bromo-2,2-difluoro-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile
CID 134254567
3-fluoro-5-[[(6R,7S)-6-fluoro-7-hydroxy-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]oxy]benzonitrile
CID 122515009
3-[[7-[tert-butyl(dimethyl)silyl]oxy-1-methylsulfonyl-5H-cyclopenta[c]pyridin-4-yl]oxy]-5-fluorobenzonitrile
CID 140843345
3-(2-bromo-4-fluorophenoxy)-5-fluorobenzonitrile
CID 102817771
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-[[4-(difluoromethyl)-1-oxo-2,3-dihydroinden-5-yl]oxy]-5-fluorobenzonitrile;3-fluoro-5-[(4-formyl-1-oxo-2,3-dihydroinden-5-yl)oxy]benzonitrile
CID 163788871
1,4-dibromo-5,6-dihydrocyclopenta[c]pyridin-7-one
CID 156859145
3-[(4-bromo-6,6,7-trifluoro-5-oxo-7H-cyclopenta[c]pyridin-1-yl)oxy]-5-fluorobenzonitrile
CID 134259352
3-[(4-bromo-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)oxy]-5-fluorobenzonitrile
CID 122541914
3-fluoro-5-[(2-methyl-3-pyridinyl)oxy]benzonitrile
CID 102818187
(3-cyano-5-fluorophenoxy)boronic acid
CID 142793268

Frequently Asked Questions

What is the IUPAC name of 3-[(1-bromo-7-oxo-5,6-dihydrocyclopenta[c]pyridin-4-yl)oxy]-5-fluorobenzonitrile?
The IUPAC name of 3-[(1-bromo-7-oxo-5,6-dihydrocyclopenta[c]pyridin-4-yl)oxy]-5-fluorobenzonitrile (CID 156705570) is 3-[(1-bromo-7-oxo-5,6-dihydrocyclopenta[c]pyridin-4-yl)oxy]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[(1-bromo-7-oxo-5,6-dihydrocyclopenta[c]pyridin-4-yl)oxy]-5-fluorobenzonitrile?
The canonical SMILES for 3-[(1-bromo-7-oxo-5,6-dihydrocyclopenta[c]pyridin-4-yl)oxy]-5-fluorobenzonitrile is N#Cc1cc(F)cc(Oc2cnc(Br)c3c2CCC3=O)c1.
What is the InChIKey of 3-[(1-bromo-7-oxo-5,6-dihydrocyclopenta[c]pyridin-4-yl)oxy]-5-fluorobenzonitrile?
The InChIKey is VVQOQLDSTBYDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrFN2O2/c16-15-14-11(1-2-12(14)20)13(7-19-15)21-10-4-8(6-18)3-9(17)5-10/h3-5,7H,1-2H2.
What are the key properties of 3-[(1-bromo-7-oxo-5,6-dihydrocyclopenta[c]pyridin-4-yl)oxy]-5-fluorobenzonitrile?
3-[(1-bromo-7-oxo-5,6-dihydrocyclopenta[c]pyridin-4-yl)oxy]-5-fluorobenzonitrile has a molecular weight of 347.14 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-bromo-7-oxo-5,6-dihydrocyclopenta[c]pyridin-4-yl)oxy]-5-fluorobenzonitrile is sourced from PubChem (CID 156705570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).