4-chloro-5-(chloromethyl)-1H-pyridazin-6-one

C5H4Cl2N2O — CID 123759828

IUPAC4-chloro-5-(chloromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(Cl)c1CCl
InChIInChI=1S/C5H4Cl2N2O/c6-1-3-4(7)2-8-9-5(3)10/h2H,1H2,(H,9,10)
InChIKeyNYZJPYKCGHGTNM-UHFFFAOYSA-N
MW179.01 g/mol
LogP1.16
Rot. Bonds1

About 4-chloro-5-(chloromethyl)-1H-pyridazin-6-one

4-chloro-5-(chloromethyl)-1H-pyridazin-6-one (PubChem CID 123759828) has the molecular formula C5H4Cl2N2O and a molecular weight of 179.01 g/mol. Its IUPAC name is 4-chloro-5-(chloromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-chloro-5-(chloromethyl)-1H-pyridazin-6-one
PubChem CID123759828
Molecular FormulaC5H4Cl2N2O
Molecular Weight179.01 g/mol
Exact Mass177.97
IUPAC Name4-chloro-5-(chloromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(Cl)c1CCl
InChIInChI=1S/C5H4Cl2N2O/c6-1-3-4(7)2-8-9-5(3)10/h2H,1H2,(H,9,10)
InChIKeyNYZJPYKCGHGTNM-UHFFFAOYSA-N
XLogP1.16
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.01
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-chloro-5-(chloromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-chloro-5-(chloromethyl)-1H-pyridazin-6-one (CID 123759828) is 4-chloro-5-(chloromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-chloro-5-(chloromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-chloro-5-(chloromethyl)-1H-pyridazin-6-one is O=c1[nH]ncc(Cl)c1CCl.
What is the InChIKey of 4-chloro-5-(chloromethyl)-1H-pyridazin-6-one?
The InChIKey is NYZJPYKCGHGTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4Cl2N2O/c6-1-3-4(7)2-8-9-5(3)10/h2H,1H2,(H,9,10).
What are the key properties of 4-chloro-5-(chloromethyl)-1H-pyridazin-6-one?
4-chloro-5-(chloromethyl)-1H-pyridazin-6-one has a molecular weight of 179.01 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(chloromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 123759828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).