3-[(3-butoxy-4-chlorophenyl)methyl]-1H-pyridazin-6-one

C15H17ClN2O2 — CID 18440182

IUPAC3-[(3-butoxy-4-chlorophenyl)methyl]-1H-pyridazin-6-one
SMILESCCCCOc1cc(Cc2ccc(=O)[nH]n2)ccc1Cl
InChIInChI=1S/C15H17ClN2O2/c1-2-3-8-20-14-10-11(4-6-13(14)16)9-12-5-7-15(19)18-17-12/h4-7,10H,2-3,8-9H2,1H3,(H,18,19)
InChIKeyJORFJMTUOCLGFL-UHFFFAOYSA-N
MW292.77 g/mol
LogP3.19
Rot. Bonds6

About 3-[(3-butoxy-4-chlorophenyl)methyl]-1H-pyridazin-6-one

3-[(3-butoxy-4-chlorophenyl)methyl]-1H-pyridazin-6-one (PubChem CID 18440182) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 3-[(3-butoxy-4-chlorophenyl)methyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[(3-butoxy-4-chlorophenyl)methyl]-1H-pyridazin-6-one
PubChem CID18440182
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name3-[(3-butoxy-4-chlorophenyl)methyl]-1H-pyridazin-6-one
SMILESCCCCOc1cc(Cc2ccc(=O)[nH]n2)ccc1Cl
InChIInChI=1S/C15H17ClN2O2/c1-2-3-8-20-14-10-11(4-6-13(14)16)9-12-5-7-15(19)18-17-12/h4-7,10H,2-3,8-9H2,1H3,(H,18,19)
InChIKeyJORFJMTUOCLGFL-UHFFFAOYSA-N
XLogP3.19
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(4-chloro-3-pentan-3-yloxyphenyl)methyl]-1H-pyridazin-6-one
CID 18440206
3-[[4-chloro-3-(2,4-dichlorophenoxy)phenyl]methyl]-1H-pyridazin-6-one
CID 18440207
4-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-3-methylbenzonitrile
CID 18440063
6-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]pyridine-2-carbonitrile
CID 18440104
3-[[4-chloro-3-(2-nitrophenoxy)phenyl]methyl]-1H-pyridazin-6-one
CID 18440217
3-bromo-4-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzamide
CID 18440040
3-butoxy-4-chlorobenzenesulfonyl chloride
CID 50876022
3-[[3-[2-(4-chloro-3-methylphenyl)-2-oxoethoxy]phenyl]methyl]-1H-pyridazin-6-one
CID 10926721
N-[(2R)-butan-2-yl]-3-butoxy-4-chlorobenzenesulfonamide
CID 42065850
(3-butoxy-4-chlorophenyl)boronic acid
CID 53216433
5-chloro-3-[(4-methoxyphenyl)methyl]-1H-pyridazin-6-one
CID 117106835
3-[2-bromo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile
CID 18439986

Frequently Asked Questions

What is the IUPAC name of 3-[(3-butoxy-4-chlorophenyl)methyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[(3-butoxy-4-chlorophenyl)methyl]-1H-pyridazin-6-one (CID 18440182) is 3-[(3-butoxy-4-chlorophenyl)methyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[(3-butoxy-4-chlorophenyl)methyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[(3-butoxy-4-chlorophenyl)methyl]-1H-pyridazin-6-one is CCCCOc1cc(Cc2ccc(=O)[nH]n2)ccc1Cl.
What is the InChIKey of 3-[(3-butoxy-4-chlorophenyl)methyl]-1H-pyridazin-6-one?
The InChIKey is JORFJMTUOCLGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c1-2-3-8-20-14-10-11(4-6-13(14)16)9-12-5-7-15(19)18-17-12/h4-7,10H,2-3,8-9H2,1H3,(H,18,19).
What are the key properties of 3-[(3-butoxy-4-chlorophenyl)methyl]-1H-pyridazin-6-one?
3-[(3-butoxy-4-chlorophenyl)methyl]-1H-pyridazin-6-one has a molecular weight of 292.77 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-butoxy-4-chlorophenyl)methyl]-1H-pyridazin-6-one is sourced from PubChem (CID 18440182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).