3-[[4-chloro-2-fluoro-3-(4-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one

C18H11ClFN3O2 — CID 58820060

IUPAC3-[[4-chloro-2-fluoro-3-(4-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one
SMILES[C-]#[N+]c1ccc(Oc2c(Cl)ccc(Cc3ccc(=O)[nH]n3)c2F)cc1
InChIInChI=1S/C18H11ClFN3O2/c1-21-12-3-6-14(7-4-12)25-18-15(19)8-2-11(17(18)20)10-13-5-9-16(24)23-22-13/h2-9H,10H2,(H,23,24)
InChIKeyWBAQLCIXVYZQPO-UHFFFAOYSA-N
MW355.76 g/mol
LogP4.50
Rot. Bonds4

About 3-[[4-chloro-2-fluoro-3-(4-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one

3-[[4-chloro-2-fluoro-3-(4-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one (PubChem CID 58820060) has the molecular formula C18H11ClFN3O2 and a molecular weight of 355.76 g/mol. Its IUPAC name is 3-[[4-chloro-2-fluoro-3-(4-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[[4-chloro-2-fluoro-3-(4-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one
PubChem CID58820060
Molecular FormulaC18H11ClFN3O2
Molecular Weight355.76 g/mol
Exact Mass355.05
IUPAC Name3-[[4-chloro-2-fluoro-3-(4-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one
SMILES[C-]#[N+]c1ccc(Oc2c(Cl)ccc(Cc3ccc(=O)[nH]n3)c2F)cc1
InChIInChI=1S/C18H11ClFN3O2/c1-21-12-3-6-14(7-4-12)25-18-15(19)8-2-11(17(18)20)10-13-5-9-16(24)23-22-13/h2-9H,10H2,(H,23,24)
InChIKeyWBAQLCIXVYZQPO-UHFFFAOYSA-N
XLogP4.50
TPSA59.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.76
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[6-chloro-2-fluoro-3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile
CID 18440033
3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one
CID 58820039
3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile;3-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile;iodide
CID 160823279
5-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzene-1,3-dicarbonitrile
CID 11372828
3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile
CID 58981767
3-[[3-(5-bromo-1-oxidopyridin-1-ium-3-yl)oxy-4-chloro-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one;3-[[3-[(5-bromo-3-pyridinyl)oxy]-4-chloro-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one
CID 158810813
3-[[4-chloro-3-(2,4-dichlorophenoxy)phenyl]methyl]-1H-pyridazin-6-one
CID 18440207
3-[6-ethyl-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile
CID 58847545
3-[(3-butoxy-4-chlorophenyl)methyl]-1H-pyridazin-6-one
CID 18440182
3-[2-fluoro-6-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile
CID 58847564
2-[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-methylphenyl)acetamide
CID 58785172
4-[2,3,5,6-tetrafluoro-4-(4-isocyanophenoxy)phenoxy]benzonitrile
CID 21178522

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-2-fluoro-3-(4-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[[4-chloro-2-fluoro-3-(4-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one (CID 58820060) is 3-[[4-chloro-2-fluoro-3-(4-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[[4-chloro-2-fluoro-3-(4-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[[4-chloro-2-fluoro-3-(4-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one is [C-]#[N+]c1ccc(Oc2c(Cl)ccc(Cc3ccc(=O)[nH]n3)c2F)cc1.
What is the InChIKey of 3-[[4-chloro-2-fluoro-3-(4-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one?
The InChIKey is WBAQLCIXVYZQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClFN3O2/c1-21-12-3-6-14(7-4-12)25-18-15(19)8-2-11(17(18)20)10-13-5-9-16(24)23-22-13/h2-9H,10H2,(H,23,24).
What are the key properties of 3-[[4-chloro-2-fluoro-3-(4-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one?
3-[[4-chloro-2-fluoro-3-(4-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one has a molecular weight of 355.76 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-2-fluoro-3-(4-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one is sourced from PubChem (CID 58820060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).