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

C20H13ClN4O2 — CID 58820023

IUPAC2-[2-chloro-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-6-isocyanobenzonitrile
SMILES[C-]#[N+]c1cccc(Oc2cc(Cc3cc(C)c(=O)[nH]n3)ccc2Cl)c1C#N
InChIInChI=1S/C20H13ClN4O2/c1-12-8-14(24-25-20(12)26)9-13-6-7-16(21)19(10-13)27-18-5-3-4-17(23-2)15(18)11-22/h3-8,10H,9H2,1H3,(H,25,26)
InChIKeyZKGXMTWVNKKGMB-UHFFFAOYSA-N
MW376.80 g/mol
LogP4.54
Rot. Bonds4

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

2-[2-chloro-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-6-isocyanobenzonitrile (PubChem CID 58820023) has the molecular formula C20H13ClN4O2 and a molecular weight of 376.80 g/mol. Its IUPAC name is 2-[2-chloro-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-6-isocyanobenzonitrile.

Molecular Properties

Compound Name2-[2-chloro-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-6-isocyanobenzonitrile
PubChem CID58820023
Molecular FormulaC20H13ClN4O2
Molecular Weight376.80 g/mol
Exact Mass376.07
IUPAC Name2-[2-chloro-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-6-isocyanobenzonitrile
SMILES[C-]#[N+]c1cccc(Oc2cc(Cc3cc(C)c(=O)[nH]n3)ccc2Cl)c1C#N
InChIInChI=1S/C20H13ClN4O2/c1-12-8-14(24-25-20(12)26)9-13-6-7-16(21)19(10-13)27-18-5-3-4-17(23-2)15(18)11-22/h3-8,10H,9H2,1H3,(H,25,26)
InChIKeyZKGXMTWVNKKGMB-UHFFFAOYSA-N
XLogP4.54
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 54.54
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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Related Compounds

4-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-3-methylbenzonitrile
CID 18440063
3-methyl-5-[2-methyl-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile
CID 142944613
3-[2-ethyl-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile
CID 58820126
6-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]pyridine-2-carbonitrile
CID 18440104
5-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzene-1,3-dicarbonitrile
CID 11372828
3-[[4-chloro-3-(2,4-dichlorophenoxy)phenyl]methyl]-1H-pyridazin-6-one
CID 18440207
3-[[4-chloro-3-(2-nitrophenoxy)phenyl]methyl]-1H-pyridazin-6-one
CID 18440217
3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one
CID 58820039
3-[2-fluoro-6-methyl-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile
CID 18440004
6-[2-chloro-5-[(4-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-4-methylpyridine-2-carbonitrile
CID 18440102
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
3-[(4-chloro-3-pentan-3-yloxyphenyl)methyl]-1H-pyridazin-6-one
CID 18440206

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-6-isocyanobenzonitrile?
The IUPAC name of 2-[2-chloro-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-6-isocyanobenzonitrile (CID 58820023) is 2-[2-chloro-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-6-isocyanobenzonitrile.
What is the SMILES notation for 2-[2-chloro-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-6-isocyanobenzonitrile?
The canonical SMILES for 2-[2-chloro-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-6-isocyanobenzonitrile is [C-]#[N+]c1cccc(Oc2cc(Cc3cc(C)c(=O)[nH]n3)ccc2Cl)c1C#N.
What is the InChIKey of 2-[2-chloro-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-6-isocyanobenzonitrile?
The InChIKey is ZKGXMTWVNKKGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN4O2/c1-12-8-14(24-25-20(12)26)9-13-6-7-16(21)19(10-13)27-18-5-3-4-17(23-2)15(18)11-22/h3-8,10H,9H2,1H3,(H,25,26).
What are the key properties of 2-[2-chloro-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-6-isocyanobenzonitrile?
2-[2-chloro-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-6-isocyanobenzonitrile has a molecular weight of 376.80 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-6-isocyanobenzonitrile is sourced from PubChem (CID 58820023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).