2-[(E)-4-chlorobut-2-enyl]-6-methoxypyridazin-3-one

C9H11ClN2O2 — CID 105061608

IUPAC2-[(E)-4-chlorobut-2-enyl]-6-methoxypyridazin-3-one
SMILESCOc1ccc(=O)n(C/C=C/CCl)n1
InChIInChI=1S/C9H11ClN2O2/c1-14-8-4-5-9(13)12(11-8)7-3-2-6-10/h2-5H,6-7H2,1H3/b3-2+
InChIKeyRFGCGIVJJXSFLC-NSCUHMNNSA-N
MW214.65 g/mol
LogP1.05
Rot. Bonds4

About 2-[(E)-4-chlorobut-2-enyl]-6-methoxypyridazin-3-one

2-[(E)-4-chlorobut-2-enyl]-6-methoxypyridazin-3-one (PubChem CID 105061608) has the molecular formula C9H11ClN2O2 and a molecular weight of 214.65 g/mol. Its IUPAC name is 2-[(E)-4-chlorobut-2-enyl]-6-methoxypyridazin-3-one.

Molecular Properties

Compound Name2-[(E)-4-chlorobut-2-enyl]-6-methoxypyridazin-3-one
PubChem CID105061608
Molecular FormulaC9H11ClN2O2
Molecular Weight214.65 g/mol
Exact Mass214.05
IUPAC Name2-[(E)-4-chlorobut-2-enyl]-6-methoxypyridazin-3-one
SMILESCOc1ccc(=O)n(C/C=C/CCl)n1
InChIInChI=1S/C9H11ClN2O2/c1-14-8-4-5-9(13)12(11-8)7-3-2-6-10/h2-5H,6-7H2,1H3/b3-2+
InChIKeyRFGCGIVJJXSFLC-NSCUHMNNSA-N
XLogP1.05
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.65
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Allyl-6-allyloxy-3-pyridazone
CID 12843594
2-(2-Chloroethyl)-6-(4-methoxy)-3(2h)-pyridazinone
CID 105061595
6-Methoxy-2-propylpyridazin-3-one
CID 131085900
2-[2-(Chloromethyl)prop-2-enyl]-6-methoxypyridazin-3-one
CID 103065898
2-(3-Chloropropyl)-6-methoxypyridazin-3-one
CID 105061588
2-(4-Chlorobutyl)-6-methoxypyridazin-3-one
CID 105061589
2-(6-Chlorohexyl)-6-methoxypyridazin-3-one
CID 105061597
2-(3-Chloro-2-methylpropyl)-6-methoxypyridazin-3-one
CID 105061602
2-(5-Chloropentyl)-6-methoxypyridazin-3-one
CID 105061606
2-[2-(2-Chloroethoxy)ethyl]-6-methoxypyridazin-3-one
CID 105061607
2-Chloro-3-(3-methoxy-6-oxopyridazin-1-yl)propanenitrile
CID 105061777
2-[(E)-4-aminobut-2-enyl]-6-methoxypyridazin-3-one
CID 105061840

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-chlorobut-2-enyl]-6-methoxypyridazin-3-one?
The IUPAC name of 2-[(E)-4-chlorobut-2-enyl]-6-methoxypyridazin-3-one (CID 105061608) is 2-[(E)-4-chlorobut-2-enyl]-6-methoxypyridazin-3-one.
What is the SMILES notation for 2-[(E)-4-chlorobut-2-enyl]-6-methoxypyridazin-3-one?
The canonical SMILES for 2-[(E)-4-chlorobut-2-enyl]-6-methoxypyridazin-3-one is COc1ccc(=O)n(C/C=C/CCl)n1.
What is the InChIKey of 2-[(E)-4-chlorobut-2-enyl]-6-methoxypyridazin-3-one?
The InChIKey is RFGCGIVJJXSFLC-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H11ClN2O2/c1-14-8-4-5-9(13)12(11-8)7-3-2-6-10/h2-5H,6-7H2,1H3/b3-2+.
What are the key properties of 2-[(E)-4-chlorobut-2-enyl]-6-methoxypyridazin-3-one?
2-[(E)-4-chlorobut-2-enyl]-6-methoxypyridazin-3-one has a molecular weight of 214.65 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-chlorobut-2-enyl]-6-methoxypyridazin-3-one is sourced from PubChem (CID 105061608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).