4,5-dichloro-2,2-dimethylpyridazin-2-ium-3-one

C6H7Cl2N2O+ — CID 19817593

IUPAC4,5-dichloro-2,2-dimethylpyridazin-2-ium-3-one
SMILESC[N+]1(C)N=CC(Cl)=C(Cl)C1=O
InChIInChI=1S/C6H7Cl2N2O/c1-10(2)6(11)5(8)4(7)3-9-10/h3H,1-2H3/q+1
InChIKeyJIKOWUVXAHORSA-UHFFFAOYSA-N
MW194.04 g/mol
LogP1.28
Rot. Bonds

About 4,5-dichloro-2,2-dimethylpyridazin-2-ium-3-one

4,5-dichloro-2,2-dimethylpyridazin-2-ium-3-one (PubChem CID 19817593) has the molecular formula C6H7Cl2N2O+ and a molecular weight of 194.04 g/mol. Its IUPAC name is 4,5-dichloro-2,2-dimethylpyridazin-2-ium-3-one.

Molecular Properties

Compound Name4,5-dichloro-2,2-dimethylpyridazin-2-ium-3-one
PubChem CID19817593
Molecular FormulaC6H7Cl2N2O+
Molecular Weight194.04 g/mol
Exact Mass192.99
IUPAC Name4,5-dichloro-2,2-dimethylpyridazin-2-ium-3-one
SMILESC[N+]1(C)N=CC(Cl)=C(Cl)C1=O
InChIInChI=1S/C6H7Cl2N2O/c1-10(2)6(11)5(8)4(7)3-9-10/h3H,1-2H3/q+1
InChIKeyJIKOWUVXAHORSA-UHFFFAOYSA-N
XLogP1.28
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.04
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2,2-dimethylpyridazin-2-ium-3-one?
The IUPAC name of 4,5-dichloro-2,2-dimethylpyridazin-2-ium-3-one (CID 19817593) is 4,5-dichloro-2,2-dimethylpyridazin-2-ium-3-one.
What is the SMILES notation for 4,5-dichloro-2,2-dimethylpyridazin-2-ium-3-one?
The canonical SMILES for 4,5-dichloro-2,2-dimethylpyridazin-2-ium-3-one is C[N+]1(C)N=CC(Cl)=C(Cl)C1=O.
What is the InChIKey of 4,5-dichloro-2,2-dimethylpyridazin-2-ium-3-one?
The InChIKey is JIKOWUVXAHORSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Cl2N2O/c1-10(2)6(11)5(8)4(7)3-9-10/h3H,1-2H3/q+1.
What are the key properties of 4,5-dichloro-2,2-dimethylpyridazin-2-ium-3-one?
4,5-dichloro-2,2-dimethylpyridazin-2-ium-3-one has a molecular weight of 194.04 g/mol, XLogP of 1.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2,2-dimethylpyridazin-2-ium-3-one is sourced from PubChem (CID 19817593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).