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

C18H12FN3O2 — CID 58819999

IUPAC3-[[4-fluoro-3-(3-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one
SMILES[C-]#[N+]c1cccc(Oc2cc(Cc3ccc(=O)[nH]n3)ccc2F)c1
InChIInChI=1S/C18H12FN3O2/c1-20-13-3-2-4-15(11-13)24-17-10-12(5-7-16(17)19)9-14-6-8-18(23)22-21-14/h2-8,10-11H,9H2,(H,22,23)
InChIKeyUSORQKDBBHMHGW-UHFFFAOYSA-N
MW321.31 g/mol
LogP3.84
Rot. Bonds4

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

3-[[4-fluoro-3-(3-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one (PubChem CID 58819999) has the molecular formula C18H12FN3O2 and a molecular weight of 321.31 g/mol. Its IUPAC name is 3-[[4-fluoro-3-(3-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[[4-fluoro-3-(3-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one
PubChem CID58819999
Molecular FormulaC18H12FN3O2
Molecular Weight321.31 g/mol
Exact Mass321.09
IUPAC Name3-[[4-fluoro-3-(3-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one
SMILES[C-]#[N+]c1cccc(Oc2cc(Cc3ccc(=O)[nH]n3)ccc2F)c1
InChIInChI=1S/C18H12FN3O2/c1-20-13-3-2-4-15(11-13)24-17-10-12(5-7-16(17)19)9-14-6-8-18(23)22-21-14/h2-8,10-11H,9H2,(H,22,23)
InChIKeyUSORQKDBBHMHGW-UHFFFAOYSA-N
XLogP3.84
TPSA59.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 53.84
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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Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-3-(3-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[[4-fluoro-3-(3-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one (CID 58819999) is 3-[[4-fluoro-3-(3-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[[4-fluoro-3-(3-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[[4-fluoro-3-(3-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one is [C-]#[N+]c1cccc(Oc2cc(Cc3ccc(=O)[nH]n3)ccc2F)c1.
What is the InChIKey of 3-[[4-fluoro-3-(3-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one?
The InChIKey is USORQKDBBHMHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3O2/c1-20-13-3-2-4-15(11-13)24-17-10-12(5-7-16(17)19)9-14-6-8-18(23)22-21-14/h2-8,10-11H,9H2,(H,22,23).
What are the key properties of 3-[[4-fluoro-3-(3-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one?
3-[[4-fluoro-3-(3-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one has a molecular weight of 321.31 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-fluoro-3-(3-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one is sourced from PubChem (CID 58819999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).