1-methanidyl-1H-pyridazin-1-ium-6-one

C5H6N2O — CID 21055096

IUPAC1-methanidyl-1H-pyridazin-1-ium-6-one
SMILES[CH2-][NH+]1N=CC=CC1=O
InChIInChI=1S/C5H6N2O/c1-7-5(8)3-2-4-6-7/h2-4,7H,1H2
InChIKeyJMWQCRYTPWRZSJ-UHFFFAOYSA-N
MW110.12 g/mol
LogP-1.25
Rot. Bonds

About 1-methanidyl-1H-pyridazin-1-ium-6-one

1-methanidyl-1H-pyridazin-1-ium-6-one (PubChem CID 21055096) has the molecular formula C5H6N2O and a molecular weight of 110.12 g/mol. Its IUPAC name is 1-methanidyl-1H-pyridazin-1-ium-6-one.

Molecular Properties

Compound Name1-methanidyl-1H-pyridazin-1-ium-6-one
PubChem CID21055096
Molecular FormulaC5H6N2O
Molecular Weight110.12 g/mol
Exact Mass110.05
IUPAC Name1-methanidyl-1H-pyridazin-1-ium-6-one
SMILES[CH2-][NH+]1N=CC=CC1=O
InChIInChI=1S/C5H6N2O/c1-7-5(8)3-2-4-6-7/h2-4,7H,1H2
InChIKeyJMWQCRYTPWRZSJ-UHFFFAOYSA-N
XLogP-1.25
TPSA33.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.12
LogP ≤ 5-1.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methanidyl-1H-pyridazin-1-ium-6-one?
The IUPAC name of 1-methanidyl-1H-pyridazin-1-ium-6-one (CID 21055096) is 1-methanidyl-1H-pyridazin-1-ium-6-one.
What is the SMILES notation for 1-methanidyl-1H-pyridazin-1-ium-6-one?
The canonical SMILES for 1-methanidyl-1H-pyridazin-1-ium-6-one is [CH2-][NH+]1N=CC=CC1=O.
What is the InChIKey of 1-methanidyl-1H-pyridazin-1-ium-6-one?
The InChIKey is JMWQCRYTPWRZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O/c1-7-5(8)3-2-4-6-7/h2-4,7H,1H2.
What are the key properties of 1-methanidyl-1H-pyridazin-1-ium-6-one?
1-methanidyl-1H-pyridazin-1-ium-6-one has a molecular weight of 110.12 g/mol, XLogP of -1.25, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methanidyl-1H-pyridazin-1-ium-6-one is sourced from PubChem (CID 21055096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).