1-phenyl-2-pyridazin-1-ium-1-ylethanone

C12H11N2O+ — CID 6405714

IUPAC1-phenyl-2-pyridazin-1-ium-1-ylethanone
SMILESO=C(C[n+]1ccccn1)c1ccccc1
InChIInChI=1S/C12H11N2O/c15-12(11-6-2-1-3-7-11)10-14-9-5-4-8-13-14/h1-9H,10H2/q+1
InChIKeyZYVQTKBBWVJLQR-UHFFFAOYSA-N
MW199.23 g/mol
LogP1.25
Rot. Bonds3

About 1-phenyl-2-pyridazin-1-ium-1-ylethanone

1-phenyl-2-pyridazin-1-ium-1-ylethanone (PubChem CID 6405714) has the molecular formula C12H11N2O+ and a molecular weight of 199.23 g/mol. Its IUPAC name is 1-phenyl-2-pyridazin-1-ium-1-ylethanone.

Molecular Properties

Compound Name1-phenyl-2-pyridazin-1-ium-1-ylethanone
PubChem CID6405714
Molecular FormulaC12H11N2O+
Molecular Weight199.23 g/mol
Exact Mass199.09
IUPAC Name1-phenyl-2-pyridazin-1-ium-1-ylethanone
SMILESO=C(C[n+]1ccccn1)c1ccccc1
InChIInChI=1S/C12H11N2O/c15-12(11-6-2-1-3-7-11)10-14-9-5-4-8-13-14/h1-9H,10H2/q+1
InChIKeyZYVQTKBBWVJLQR-UHFFFAOYSA-N
XLogP1.25
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 51.25
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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Related Compounds

4-Benzoylpyridine
CID 26731
Phenyl-3-pyridinylmethanone
CID 21540
2-Benzoylpyridine
CID 7038
Benzoic (3-pyridylmethylene)hydrazide
CID 6870931
2-Phenyl-1-(pyridin-2-yl)ethan-1-one
CID 256073
1-Phenyl-2-(4-pyridinyl)ethanone
CID 287104
1-Phenyl-3-(pyridin-3-yl)prop-2-en-1-one
CID 5354062
1-Phenyl-2-(1H-pyrazol-1-yl)ethanone
CID 2766375
Benzoic (4-pyridylmethylene)hydrazide
CID 6862726
1-Phenyl-3-(4-pyridinyl)-2-propen-1-one
CID 5357476
2-Phenyl-1-(pyridin-4-yl)ethan-1-one
CID 11041704
1-Phenyl-2-pyridin-3-yl-propan-1-one
CID 11356288

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-pyridazin-1-ium-1-ylethanone?
The IUPAC name of 1-phenyl-2-pyridazin-1-ium-1-ylethanone (CID 6405714) is 1-phenyl-2-pyridazin-1-ium-1-ylethanone.
What is the SMILES notation for 1-phenyl-2-pyridazin-1-ium-1-ylethanone?
The canonical SMILES for 1-phenyl-2-pyridazin-1-ium-1-ylethanone is O=C(C[n+]1ccccn1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-pyridazin-1-ium-1-ylethanone?
The InChIKey is ZYVQTKBBWVJLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N2O/c15-12(11-6-2-1-3-7-11)10-14-9-5-4-8-13-14/h1-9H,10H2/q+1.
What are the key properties of 1-phenyl-2-pyridazin-1-ium-1-ylethanone?
1-phenyl-2-pyridazin-1-ium-1-ylethanone has a molecular weight of 199.23 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-pyridazin-1-ium-1-ylethanone is sourced from PubChem (CID 6405714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).