2-[2-(chloromethyl)prop-2-enyl]-5-pyrrolidin-1-ylpyridazin-3-one

C12H16ClN3O — CID 103065882

IUPAC2-[2-(chloromethyl)prop-2-enyl]-5-pyrrolidin-1-ylpyridazin-3-one
SMILESC=C(CCl)Cn1ncc(N2CCCC2)cc1=O
InChIInChI=1S/C12H16ClN3O/c1-10(7-13)9-16-12(17)6-11(8-14-16)15-4-2-3-5-15/h6,8H,1-5,7,9H2
InChIKeyGVXCPQHQOOCKIU-UHFFFAOYSA-N
MW253.73 g/mol
LogP1.64
Rot. Bonds4

About 2-[2-(chloromethyl)prop-2-enyl]-5-pyrrolidin-1-ylpyridazin-3-one

2-[2-(chloromethyl)prop-2-enyl]-5-pyrrolidin-1-ylpyridazin-3-one (PubChem CID 103065882) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-[2-(chloromethyl)prop-2-enyl]-5-pyrrolidin-1-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-(chloromethyl)prop-2-enyl]-5-pyrrolidin-1-ylpyridazin-3-one
PubChem CID103065882
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name2-[2-(chloromethyl)prop-2-enyl]-5-pyrrolidin-1-ylpyridazin-3-one
SMILESC=C(CCl)Cn1ncc(N2CCCC2)cc1=O
InChIInChI=1S/C12H16ClN3O/c1-10(7-13)9-16-12(17)6-11(8-14-16)15-4-2-3-5-15/h6,8H,1-5,7,9H2
InChIKeyGVXCPQHQOOCKIU-UHFFFAOYSA-N
XLogP1.64
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.64
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-(2-chloro-2-propen-1-yl)-5-(1-pyrrolidinyl)-3(2H)-pyridazinone
CID 30897844
2-[2-(Chloromethyl)prop-2-enyl]-5-(dimethylamino)pyridazin-3-one
CID 103065883
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-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
CID 103065892
2-(6-Chlorohexyl)-5-pyrrolidin-1-ylpyridazin-3-one
CID 113579368
2-(5-Chloro-3-methylpentyl)-5-pyrrolidin-1-ylpyridazin-3-one
CID 113579369
2-(5-Chloropentyl)-5-pyrrolidin-1-ylpyridazin-3-one
CID 113579370
2-(5-Chloropentyl)-5-(diethylamino)pyridazin-3-one
CID 113579401
2-(6-Chlorohexyl)-5-[methyl(propyl)amino]pyridazin-3-one
CID 113579408
2-Chloro-3-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanenitrile
CID 113579521

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)prop-2-enyl]-5-pyrrolidin-1-ylpyridazin-3-one?
The IUPAC name of 2-[2-(chloromethyl)prop-2-enyl]-5-pyrrolidin-1-ylpyridazin-3-one (CID 103065882) is 2-[2-(chloromethyl)prop-2-enyl]-5-pyrrolidin-1-ylpyridazin-3-one.
What is the SMILES notation for 2-[2-(chloromethyl)prop-2-enyl]-5-pyrrolidin-1-ylpyridazin-3-one?
The canonical SMILES for 2-[2-(chloromethyl)prop-2-enyl]-5-pyrrolidin-1-ylpyridazin-3-one is C=C(CCl)Cn1ncc(N2CCCC2)cc1=O.
What is the InChIKey of 2-[2-(chloromethyl)prop-2-enyl]-5-pyrrolidin-1-ylpyridazin-3-one?
The InChIKey is GVXCPQHQOOCKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c1-10(7-13)9-16-12(17)6-11(8-14-16)15-4-2-3-5-15/h6,8H,1-5,7,9H2.
What are the key properties of 2-[2-(chloromethyl)prop-2-enyl]-5-pyrrolidin-1-ylpyridazin-3-one?
2-[2-(chloromethyl)prop-2-enyl]-5-pyrrolidin-1-ylpyridazin-3-one has a molecular weight of 253.73 g/mol, XLogP of 1.64, 4 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-pyrrolidin-1-ylpyridazin-3-one is sourced from PubChem (CID 103065882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).