2-[2-(chloromethyl)prop-2-enyl]-5-methylpyridazin-3-one

C9H11ClN2O — CID 106548477

IUPAC2-[2-(chloromethyl)prop-2-enyl]-5-methylpyridazin-3-one
SMILESC=C(CCl)Cn1ncc(C)cc1=O
InChIInChI=1S/C9H11ClN2O/c1-7-3-9(13)12(11-5-7)6-8(2)4-10/h3,5H,2,4,6H2,1H3
InChIKeyMNVFVTLFMTWZAO-UHFFFAOYSA-N
MW198.65 g/mol
LogP1.35
Rot. Bonds3

About 2-[2-(chloromethyl)prop-2-enyl]-5-methylpyridazin-3-one

2-[2-(chloromethyl)prop-2-enyl]-5-methylpyridazin-3-one (PubChem CID 106548477) has the molecular formula C9H11ClN2O and a molecular weight of 198.65 g/mol. Its IUPAC name is 2-[2-(chloromethyl)prop-2-enyl]-5-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-(chloromethyl)prop-2-enyl]-5-methylpyridazin-3-one
PubChem CID106548477
Molecular FormulaC9H11ClN2O
Molecular Weight198.65 g/mol
Exact Mass198.06
IUPAC Name2-[2-(chloromethyl)prop-2-enyl]-5-methylpyridazin-3-one
SMILESC=C(CCl)Cn1ncc(C)cc1=O
InChIInChI=1S/C9H11ClN2O/c1-7-3-9(13)12(11-5-7)6-8(2)4-10/h3,5H,2,4,6H2,1H3
InChIKeyMNVFVTLFMTWZAO-UHFFFAOYSA-N
XLogP1.35
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-Fluoropropyl)-5-methylpyridazin-3-one
CID 126996145
2-(3-Fluorobutyl)-5-methylpyridazin-3-one
CID 131183205
2-(3-Chloropropyl)pyridazin-3-one
CID 14343581
4,5-dichloro-2-(2-methyl-2-propenyl)-3(2H)-pyridazinone
CID 23039515
2-Ethyl-5-methyl-2,3-dihydropyridazin-3-one
CID 124252037
5-Methyl-2-(propan-2-yl)-2,3-dihydropyridazin-3-one
CID 125451803
5-Methyl-2-prop-2-enylpyridazin-3-one
CID 130677854
6-Chloro-2-ethyl-4,5-dimethylpyridazin-3-one
CID 137464196
4-(Chloromethyl)-2-(2-methylpropyl)pyridazin-3-one
CID 141026323
2-Tert-butyl-4-(chloromethyl)-5-methylpyridazin-3-one
CID 143094981
4-Chloro-2-(2-methylprop-2-enyl)pyridazin-3-one
CID 151182962
6-Chloro-5-methyl-2-propan-2-ylpyridazin-3-one
CID 162519863

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)prop-2-enyl]-5-methylpyridazin-3-one?
The IUPAC name of 2-[2-(chloromethyl)prop-2-enyl]-5-methylpyridazin-3-one (CID 106548477) is 2-[2-(chloromethyl)prop-2-enyl]-5-methylpyridazin-3-one.
What is the SMILES notation for 2-[2-(chloromethyl)prop-2-enyl]-5-methylpyridazin-3-one?
The canonical SMILES for 2-[2-(chloromethyl)prop-2-enyl]-5-methylpyridazin-3-one is C=C(CCl)Cn1ncc(C)cc1=O.
What is the InChIKey of 2-[2-(chloromethyl)prop-2-enyl]-5-methylpyridazin-3-one?
The InChIKey is MNVFVTLFMTWZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O/c1-7-3-9(13)12(11-5-7)6-8(2)4-10/h3,5H,2,4,6H2,1H3.
What are the key properties of 2-[2-(chloromethyl)prop-2-enyl]-5-methylpyridazin-3-one?
2-[2-(chloromethyl)prop-2-enyl]-5-methylpyridazin-3-one has a molecular weight of 198.65 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)prop-2-enyl]-5-methylpyridazin-3-one is sourced from PubChem (CID 106548477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).