3-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile

C20H12ClFN4O2 — CID 58820011

IUPAC3-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(Oc2c(Cl)ccc(Cc3cc(C)c(=O)[nH]n3)c2F)c1
InChIInChI=1S/C20H12ClFN4O2/c1-11-5-15(25-26-20(11)27)8-13-3-4-17(21)19(18(13)22)28-16-7-12(10-23)6-14(9-16)24-2/h3-7,9H,8H2,1H3,(H,26,27)
InChIKeyLZIRNIRAAMDTTP-UHFFFAOYSA-N
MW394.79 g/mol
LogP4.68
Rot. Bonds4

About 3-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile

3-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile (PubChem CID 58820011) has the molecular formula C20H12ClFN4O2 and a molecular weight of 394.79 g/mol. Its IUPAC name is 3-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile.

Molecular Properties

Compound Name3-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile
PubChem CID58820011
Molecular FormulaC20H12ClFN4O2
Molecular Weight394.79 g/mol
Exact Mass394.06
IUPAC Name3-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(Oc2c(Cl)ccc(Cc3cc(C)c(=O)[nH]n3)c2F)c1
InChIInChI=1S/C20H12ClFN4O2/c1-11-5-15(25-26-20(11)27)8-13-3-4-17(21)19(18(13)22)28-16-7-12(10-23)6-14(9-16)24-2/h3-7,9H,8H2,1H3,(H,26,27)
InChIKeyLZIRNIRAAMDTTP-UHFFFAOYSA-N
XLogP4.68
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.79
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile?
The IUPAC name of 3-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile (CID 58820011) is 3-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile.
What is the SMILES notation for 3-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile?
The canonical SMILES for 3-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)cc(Oc2c(Cl)ccc(Cc3cc(C)c(=O)[nH]n3)c2F)c1.
What is the InChIKey of 3-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile?
The InChIKey is LZIRNIRAAMDTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClFN4O2/c1-11-5-15(25-26-20(11)27)8-13-3-4-17(21)19(18(13)22)28-16-7-12(10-23)6-14(9-16)24-2/h3-7,9H,8H2,1H3,(H,26,27).
What are the key properties of 3-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile?
3-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile has a molecular weight of 394.79 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile is sourced from PubChem (CID 58820011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).