2-methylidenepyridazin-2-ium-3-one

C5H5N2O+ — CID 20560209

IUPAC2-methylidenepyridazin-2-ium-3-one
SMILESC=[N+]1N=CC=CC1=O
InChIInChI=1S/C5H5N2O/c1-7-5(8)3-2-4-6-7/h2-4H,1H2/q+1
InChIKeyMWYYPVGHLMHGJR-UHFFFAOYSA-N
MW109.11 g/mol
LogP-0.22
Rot. Bonds

About 2-methylidenepyridazin-2-ium-3-one

2-methylidenepyridazin-2-ium-3-one (PubChem CID 20560209) has the molecular formula C5H5N2O+ and a molecular weight of 109.11 g/mol. Its IUPAC name is 2-methylidenepyridazin-2-ium-3-one.

Molecular Properties

Compound Name2-methylidenepyridazin-2-ium-3-one
PubChem CID20560209
Molecular FormulaC5H5N2O+
Molecular Weight109.11 g/mol
Exact Mass109.04
IUPAC Name2-methylidenepyridazin-2-ium-3-one
SMILESC=[N+]1N=CC=CC1=O
InChIInChI=1S/C5H5N2O/c1-7-5(8)3-2-4-6-7/h2-4H,1H2/q+1
InChIKeyMWYYPVGHLMHGJR-UHFFFAOYSA-N
XLogP-0.22
TPSA32.44 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.11
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methylidenepyridazin-2-ium-3-one?
The IUPAC name of 2-methylidenepyridazin-2-ium-3-one (CID 20560209) is 2-methylidenepyridazin-2-ium-3-one.
What is the SMILES notation for 2-methylidenepyridazin-2-ium-3-one?
The canonical SMILES for 2-methylidenepyridazin-2-ium-3-one is C=[N+]1N=CC=CC1=O.
What is the InChIKey of 2-methylidenepyridazin-2-ium-3-one?
The InChIKey is MWYYPVGHLMHGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N2O/c1-7-5(8)3-2-4-6-7/h2-4H,1H2/q+1.
What are the key properties of 2-methylidenepyridazin-2-ium-3-one?
2-methylidenepyridazin-2-ium-3-one has a molecular weight of 109.11 g/mol, XLogP of -0.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenepyridazin-2-ium-3-one is sourced from PubChem (CID 20560209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).