4,5-dichloro-2-methyl-1H-pyridazin-2-ium-6-one

C5H5Cl2N2O+ — CID 21449793

IUPAC4,5-dichloro-2-methyl-1H-pyridazin-2-ium-6-one
SMILESC[n+]1cc(Cl)c(Cl)c(=O)[nH]1
InChIInChI=1S/C5H4Cl2N2O/c1-9-2-3(6)4(7)5(10)8-9/h2H,1H3/p+1
InChIKeyQZUGALYJEBPEHU-UHFFFAOYSA-O
MW180.01 g/mol
LogP0.51
Rot. Bonds

About 4,5-dichloro-2-methyl-1H-pyridazin-2-ium-6-one

4,5-dichloro-2-methyl-1H-pyridazin-2-ium-6-one (PubChem CID 21449793) has the molecular formula C5H5Cl2N2O+ and a molecular weight of 180.01 g/mol. Its IUPAC name is 4,5-dichloro-2-methyl-1H-pyridazin-2-ium-6-one.

Molecular Properties

Compound Name4,5-dichloro-2-methyl-1H-pyridazin-2-ium-6-one
PubChem CID21449793
Molecular FormulaC5H5Cl2N2O+
Molecular Weight180.01 g/mol
Exact Mass178.98
IUPAC Name4,5-dichloro-2-methyl-1H-pyridazin-2-ium-6-one
SMILESC[n+]1cc(Cl)c(Cl)c(=O)[nH]1
InChIInChI=1S/C5H4Cl2N2O/c1-9-2-3(6)4(7)5(10)8-9/h2H,1H3/p+1
InChIKeyQZUGALYJEBPEHU-UHFFFAOYSA-O
XLogP0.51
TPSA36.74 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.01
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-methyl-1H-pyridazin-2-ium-6-one?
The IUPAC name of 4,5-dichloro-2-methyl-1H-pyridazin-2-ium-6-one (CID 21449793) is 4,5-dichloro-2-methyl-1H-pyridazin-2-ium-6-one.
What is the SMILES notation for 4,5-dichloro-2-methyl-1H-pyridazin-2-ium-6-one?
The canonical SMILES for 4,5-dichloro-2-methyl-1H-pyridazin-2-ium-6-one is C[n+]1cc(Cl)c(Cl)c(=O)[nH]1.
What is the InChIKey of 4,5-dichloro-2-methyl-1H-pyridazin-2-ium-6-one?
The InChIKey is QZUGALYJEBPEHU-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H4Cl2N2O/c1-9-2-3(6)4(7)5(10)8-9/h2H,1H3/p+1.
What are the key properties of 4,5-dichloro-2-methyl-1H-pyridazin-2-ium-6-one?
4,5-dichloro-2-methyl-1H-pyridazin-2-ium-6-one has a molecular weight of 180.01 g/mol, XLogP of 0.51, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-methyl-1H-pyridazin-2-ium-6-one is sourced from PubChem (CID 21449793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).