2-methyl-1H-pyridazin-2-ium-6-one

C5H7N2O+ — CID 6413490

IUPAC2-methyl-1H-pyridazin-2-ium-6-one
SMILESC[n+]1cccc(=O)[nH]1
InChIInChI=1S/C5H6N2O/c1-7-4-2-3-5(8)6-7/h2-4H,1H3/p+1
InChIKeyIYOBJRDYWZQSFF-UHFFFAOYSA-O
MW111.12 g/mol
LogP-0.80
Rot. Bonds

About 2-methyl-1H-pyridazin-2-ium-6-one

2-methyl-1H-pyridazin-2-ium-6-one (PubChem CID 6413490) has the molecular formula C5H7N2O+ and a molecular weight of 111.12 g/mol. Its IUPAC name is 2-methyl-1H-pyridazin-2-ium-6-one.

Molecular Properties

Compound Name2-methyl-1H-pyridazin-2-ium-6-one
PubChem CID6413490
Molecular FormulaC5H7N2O+
Molecular Weight111.12 g/mol
Exact Mass111.06
IUPAC Name2-methyl-1H-pyridazin-2-ium-6-one
SMILESC[n+]1cccc(=O)[nH]1
InChIInChI=1S/C5H6N2O/c1-7-4-2-3-5(8)6-7/h2-4H,1H3/p+1
InChIKeyIYOBJRDYWZQSFF-UHFFFAOYSA-O
XLogP-0.80
TPSA36.74 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.12
LogP ≤ 5-0.80
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 2-methyl-1H-pyridazin-2-ium-6-one?
The IUPAC name of 2-methyl-1H-pyridazin-2-ium-6-one (CID 6413490) is 2-methyl-1H-pyridazin-2-ium-6-one.
What is the SMILES notation for 2-methyl-1H-pyridazin-2-ium-6-one?
The canonical SMILES for 2-methyl-1H-pyridazin-2-ium-6-one is C[n+]1cccc(=O)[nH]1.
What is the InChIKey of 2-methyl-1H-pyridazin-2-ium-6-one?
The InChIKey is IYOBJRDYWZQSFF-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H6N2O/c1-7-4-2-3-5(8)6-7/h2-4H,1H3/p+1.
What are the key properties of 2-methyl-1H-pyridazin-2-ium-6-one?
2-methyl-1H-pyridazin-2-ium-6-one has a molecular weight of 111.12 g/mol, XLogP of -0.80, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1H-pyridazin-2-ium-6-one is sourced from PubChem (CID 6413490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).