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

C12H18ClN3O — CID 103065889

IUPAC2-[2-(chloromethyl)prop-2-enyl]-5-[methyl(propyl)amino]pyridazin-3-one
SMILESC=C(CCl)Cn1ncc(N(C)CCC)cc1=O
InChIInChI=1S/C12H18ClN3O/c1-4-5-15(3)11-6-12(17)16(14-8-11)9-10(2)7-13/h6,8H,2,4-5,7,9H2,1,3H3
InChIKeySSFLOWOOBVPJHE-UHFFFAOYSA-N
MW255.75 g/mol
LogP1.88
Rot. Bonds6

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

2-[2-(chloromethyl)prop-2-enyl]-5-[methyl(propyl)amino]pyridazin-3-one (PubChem CID 103065889) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 2-[2-(chloromethyl)prop-2-enyl]-5-[methyl(propyl)amino]pyridazin-3-one.

Molecular Properties

Compound Name2-[2-(chloromethyl)prop-2-enyl]-5-[methyl(propyl)amino]pyridazin-3-one
PubChem CID103065889
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name2-[2-(chloromethyl)prop-2-enyl]-5-[methyl(propyl)amino]pyridazin-3-one
SMILESC=C(CCl)Cn1ncc(N(C)CCC)cc1=O
InChIInChI=1S/C12H18ClN3O/c1-4-5-15(3)11-6-12(17)16(14-8-11)9-10(2)7-13/h6,8H,2,4-5,7,9H2,1,3H3
InChIKeySSFLOWOOBVPJHE-UHFFFAOYSA-N
XLogP1.88
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 51.88
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

5-(3-Chloropropylamino)-2-methylpyridazin-3-one
CID 21973230
2-[2-(Chloromethyl)prop-2-enyl]-5-pyrrolidin-1-ylpyridazin-3-one
CID 103065882
2-[2-(Chloromethyl)prop-2-enyl]-5-(dimethylamino)pyridazin-3-one
CID 103065883
2-[2-(Chloromethyl)prop-2-enyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
CID 103065885
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-(4-methylpiperidin-1-yl)pyridazin-3-one
CID 103065888
2-(4-Chlorobutyl)-5-methylpyridazin-3-one
CID 106548468
2-(3-Chloro-2-methylpropyl)-5-methylpyridazin-3-one
CID 106548470
2-[2-(Chloromethyl)prop-2-enyl]-5-methylpyridazin-3-one
CID 106548477
2-(3-Chloropropyl)-5-methylpyridazin-3-one
CID 106548484
2-(5-Chloro-3-methylpentyl)-5-pyrrolidin-1-ylpyridazin-3-one
CID 113579369

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)prop-2-enyl]-5-[methyl(propyl)amino]pyridazin-3-one?
The IUPAC name of 2-[2-(chloromethyl)prop-2-enyl]-5-[methyl(propyl)amino]pyridazin-3-one (CID 103065889) is 2-[2-(chloromethyl)prop-2-enyl]-5-[methyl(propyl)amino]pyridazin-3-one.
What is the SMILES notation for 2-[2-(chloromethyl)prop-2-enyl]-5-[methyl(propyl)amino]pyridazin-3-one?
The canonical SMILES for 2-[2-(chloromethyl)prop-2-enyl]-5-[methyl(propyl)amino]pyridazin-3-one is C=C(CCl)Cn1ncc(N(C)CCC)cc1=O.
What is the InChIKey of 2-[2-(chloromethyl)prop-2-enyl]-5-[methyl(propyl)amino]pyridazin-3-one?
The InChIKey is SSFLOWOOBVPJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-4-5-15(3)11-6-12(17)16(14-8-11)9-10(2)7-13/h6,8H,2,4-5,7,9H2,1,3H3.
What are the key properties of 2-[2-(chloromethyl)prop-2-enyl]-5-[methyl(propyl)amino]pyridazin-3-one?
2-[2-(chloromethyl)prop-2-enyl]-5-[methyl(propyl)amino]pyridazin-3-one has a molecular weight of 255.75 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)prop-2-enyl]-5-[methyl(propyl)amino]pyridazin-3-one is sourced from PubChem (CID 103065889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).