3-[[4-chloro-3-(3-fluoro-5-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one

C18H11ClFN3O2 — CID 58819995

IUPAC3-[[4-chloro-3-(3-fluoro-5-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one
SMILES[C-]#[N+]c1cc(F)cc(Oc2cc(Cc3ccc(=O)[nH]n3)ccc2Cl)c1
InChIInChI=1S/C18H11ClFN3O2/c1-21-14-8-12(20)9-15(10-14)25-17-7-11(2-4-16(17)19)6-13-3-5-18(24)23-22-13/h2-5,7-10H,6H2,(H,23,24)
InChIKeyWNHRMKGUGAHNRJ-UHFFFAOYSA-N
MW355.76 g/mol
LogP4.50
Rot. Bonds4

About 3-[[4-chloro-3-(3-fluoro-5-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one

3-[[4-chloro-3-(3-fluoro-5-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one (PubChem CID 58819995) has the molecular formula C18H11ClFN3O2 and a molecular weight of 355.76 g/mol. Its IUPAC name is 3-[[4-chloro-3-(3-fluoro-5-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[[4-chloro-3-(3-fluoro-5-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one
PubChem CID58819995
Molecular FormulaC18H11ClFN3O2
Molecular Weight355.76 g/mol
Exact Mass355.05
IUPAC Name3-[[4-chloro-3-(3-fluoro-5-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one
SMILES[C-]#[N+]c1cc(F)cc(Oc2cc(Cc3ccc(=O)[nH]n3)ccc2Cl)c1
InChIInChI=1S/C18H11ClFN3O2/c1-21-14-8-12(20)9-15(10-14)25-17-7-11(2-4-16(17)19)6-13-3-5-18(24)23-22-13/h2-5,7-10H,6H2,(H,23,24)
InChIKeyWNHRMKGUGAHNRJ-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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Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-3-(3-fluoro-5-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[[4-chloro-3-(3-fluoro-5-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one (CID 58819995) is 3-[[4-chloro-3-(3-fluoro-5-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[[4-chloro-3-(3-fluoro-5-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[[4-chloro-3-(3-fluoro-5-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one is [C-]#[N+]c1cc(F)cc(Oc2cc(Cc3ccc(=O)[nH]n3)ccc2Cl)c1.
What is the InChIKey of 3-[[4-chloro-3-(3-fluoro-5-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one?
The InChIKey is WNHRMKGUGAHNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClFN3O2/c1-21-14-8-12(20)9-15(10-14)25-17-7-11(2-4-16(17)19)6-13-3-5-18(24)23-22-13/h2-5,7-10H,6H2,(H,23,24).
What are the key properties of 3-[[4-chloro-3-(3-fluoro-5-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one?
3-[[4-chloro-3-(3-fluoro-5-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-3-(3-fluoro-5-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one is sourced from PubChem (CID 58819995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).