1-benzyl-3-chloro-5-methoxypyridazin-4-one

C12H11ClN2O2 — CID 86686560

IUPAC1-benzyl-3-chloro-5-methoxypyridazin-4-one
SMILESCOc1cn(Cc2ccccc2)nc(Cl)c1=O
InChIInChI=1S/C12H11ClN2O2/c1-17-10-8-15(14-12(13)11(10)16)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyQUEIYLGTRATGFO-UHFFFAOYSA-N
MW250.69 g/mol
LogP1.95
Rot. Bonds3

About 1-benzyl-3-chloro-5-methoxypyridazin-4-one

1-benzyl-3-chloro-5-methoxypyridazin-4-one (PubChem CID 86686560) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is 1-benzyl-3-chloro-5-methoxypyridazin-4-one.

Molecular Properties

Compound Name1-benzyl-3-chloro-5-methoxypyridazin-4-one
PubChem CID86686560
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name1-benzyl-3-chloro-5-methoxypyridazin-4-one
SMILESCOc1cn(Cc2ccccc2)nc(Cl)c1=O
InChIInChI=1S/C12H11ClN2O2/c1-17-10-8-15(14-12(13)11(10)16)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyQUEIYLGTRATGFO-UHFFFAOYSA-N
XLogP1.95
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-chloro-5-methoxypyridazin-4-one?
The IUPAC name of 1-benzyl-3-chloro-5-methoxypyridazin-4-one (CID 86686560) is 1-benzyl-3-chloro-5-methoxypyridazin-4-one.
What is the SMILES notation for 1-benzyl-3-chloro-5-methoxypyridazin-4-one?
The canonical SMILES for 1-benzyl-3-chloro-5-methoxypyridazin-4-one is COc1cn(Cc2ccccc2)nc(Cl)c1=O.
What is the InChIKey of 1-benzyl-3-chloro-5-methoxypyridazin-4-one?
The InChIKey is QUEIYLGTRATGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c1-17-10-8-15(14-12(13)11(10)16)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3.
What are the key properties of 1-benzyl-3-chloro-5-methoxypyridazin-4-one?
1-benzyl-3-chloro-5-methoxypyridazin-4-one has a molecular weight of 250.69 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-chloro-5-methoxypyridazin-4-one is sourced from PubChem (CID 86686560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).