2-[2-(chloromethyl)prop-2-enyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one

C12H18ClN3O2 — CID 103065885

IUPAC2-[2-(chloromethyl)prop-2-enyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
SMILESC=C(CCl)Cn1ncc(N(C)CCOC)cc1=O
InChIInChI=1S/C12H18ClN3O2/c1-10(7-13)9-16-12(17)6-11(8-14-16)15(2)4-5-18-3/h6,8H,1,4-5,7,9H2,2-3H3
InChIKeyKJQWKAAZIXPZNY-UHFFFAOYSA-N
MW271.75 g/mol
LogP1.12
Rot. Bonds7

About 2-[2-(chloromethyl)prop-2-enyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one

2-[2-(chloromethyl)prop-2-enyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one (PubChem CID 103065885) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 2-[2-(chloromethyl)prop-2-enyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one.

Molecular Properties

Compound Name2-[2-(chloromethyl)prop-2-enyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
PubChem CID103065885
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name2-[2-(chloromethyl)prop-2-enyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
SMILESC=C(CCl)Cn1ncc(N(C)CCOC)cc1=O
InChIInChI=1S/C12H18ClN3O2/c1-10(7-13)9-16-12(17)6-11(8-14-16)15(2)4-5-18-3/h6,8H,1,4-5,7,9H2,2-3H3
InChIKeyKJQWKAAZIXPZNY-UHFFFAOYSA-N
XLogP1.12
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-Methylbut-2-enyl)-5-morpholin-4-ylpyridazin-3-one
CID 72849993
5-(dimethylamino)-2-(2-propoxyethyl)-3(2H)-pyridazinone
CID 28732206
2-[2-(Chloromethyl)prop-2-enyl]-5-(dimethylamino)pyridazin-3-one
CID 103065883
2-[2-(Chloromethyl)prop-2-enyl]-5-morpholin-4-ylpyridazin-3-one
CID 103065884
2-[2-(Chloromethyl)prop-2-enyl]-5-[ethyl(methyl)amino]pyridazin-3-one
CID 103065886
2-[2-(Chloromethyl)prop-2-enyl]-5-(diethylamino)pyridazin-3-one
CID 103065887
2-[2-(Chloromethyl)prop-2-enyl]-5-[methyl(propyl)amino]pyridazin-3-one
CID 103065889
2-[2-(Chloromethyl)prop-2-enyl]-5-(2,2-dimethylmorpholin-4-yl)pyridazin-3-one
CID 103065890
2-[2-(Chloromethyl)prop-2-enyl]-5-(4-methoxypiperidin-1-yl)pyridazin-3-one
CID 103065891
2-[2-(Chloromethyl)prop-2-enyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
CID 103065892
2-[2-(Aminomethyl)prop-2-enyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
CID 103073070
2-[2-(2-Chloroethoxy)ethyl]-5-pyrrolidin-1-ylpyridazin-3-one
CID 113579371

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)prop-2-enyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one?
The IUPAC name of 2-[2-(chloromethyl)prop-2-enyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one (CID 103065885) is 2-[2-(chloromethyl)prop-2-enyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one.
What is the SMILES notation for 2-[2-(chloromethyl)prop-2-enyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one?
The canonical SMILES for 2-[2-(chloromethyl)prop-2-enyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one is C=C(CCl)Cn1ncc(N(C)CCOC)cc1=O.
What is the InChIKey of 2-[2-(chloromethyl)prop-2-enyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one?
The InChIKey is KJQWKAAZIXPZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-10(7-13)9-16-12(17)6-11(8-14-16)15(2)4-5-18-3/h6,8H,1,4-5,7,9H2,2-3H3.
What are the key properties of 2-[2-(chloromethyl)prop-2-enyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one?
2-[2-(chloromethyl)prop-2-enyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one has a molecular weight of 271.75 g/mol, XLogP of 1.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)prop-2-enyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one is sourced from PubChem (CID 103065885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).