3-(chloromethyl)-1-pyridin-4-ylpyridazin-4-one

C10H8ClN3O — CID 77231044

IUPAC3-(chloromethyl)-1-pyridin-4-ylpyridazin-4-one
SMILESO=c1ccn(-c2ccncc2)nc1CCl
InChIInChI=1S/C10H8ClN3O/c11-7-9-10(15)3-6-14(13-9)8-1-4-12-5-2-8/h1-6H,7H2
InChIKeyLGVIRGJHPCHCDX-UHFFFAOYSA-N
MW221.65 g/mol
LogP1.37
Rot. Bonds2

About 3-(chloromethyl)-1-pyridin-4-ylpyridazin-4-one

3-(chloromethyl)-1-pyridin-4-ylpyridazin-4-one (PubChem CID 77231044) has the molecular formula C10H8ClN3O and a molecular weight of 221.65 g/mol. Its IUPAC name is 3-(chloromethyl)-1-pyridin-4-ylpyridazin-4-one.

Molecular Properties

Compound Name3-(chloromethyl)-1-pyridin-4-ylpyridazin-4-one
PubChem CID77231044
Molecular FormulaC10H8ClN3O
Molecular Weight221.65 g/mol
Exact Mass221.04
IUPAC Name3-(chloromethyl)-1-pyridin-4-ylpyridazin-4-one
SMILESO=c1ccn(-c2ccncc2)nc1CCl
InChIInChI=1S/C10H8ClN3O/c11-7-9-10(15)3-6-14(13-9)8-1-4-12-5-2-8/h1-6H,7H2
InChIKeyLGVIRGJHPCHCDX-UHFFFAOYSA-N
XLogP1.37
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.65
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1-pyridin-4-ylpyridazin-4-one?
The IUPAC name of 3-(chloromethyl)-1-pyridin-4-ylpyridazin-4-one (CID 77231044) is 3-(chloromethyl)-1-pyridin-4-ylpyridazin-4-one.
What is the SMILES notation for 3-(chloromethyl)-1-pyridin-4-ylpyridazin-4-one?
The canonical SMILES for 3-(chloromethyl)-1-pyridin-4-ylpyridazin-4-one is O=c1ccn(-c2ccncc2)nc1CCl.
What is the InChIKey of 3-(chloromethyl)-1-pyridin-4-ylpyridazin-4-one?
The InChIKey is LGVIRGJHPCHCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O/c11-7-9-10(15)3-6-14(13-9)8-1-4-12-5-2-8/h1-6H,7H2.
What are the key properties of 3-(chloromethyl)-1-pyridin-4-ylpyridazin-4-one?
3-(chloromethyl)-1-pyridin-4-ylpyridazin-4-one has a molecular weight of 221.65 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-pyridin-4-ylpyridazin-4-one is sourced from PubChem (CID 77231044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).