1,2-dihydropyridazine-3,6-dione;1,1-dimethylpiperidin-1-ium

C11H20N3O2+ — CID 67360795

IUPAC1,2-dihydropyridazine-3,6-dione;1,1-dimethylpiperidin-1-ium
SMILESC[N+]1(C)CCCCC1.O=c1ccc(=O)[nH][nH]1
InChIInChI=1S/C7H16N.C4H4N2O2/c1-8(2)6-4-3-5-7-8;7-3-1-2-4(8)6-5-3/h3-7H2,1-2H3;1-2H,(H,5,7)(H,6,8)/q+1;
InChIKeyJMIAHCMXKYBDMK-UHFFFAOYSA-N
MW226.30 g/mol
LogP0.31
Rot. Bonds

About 1,2-dihydropyridazine-3,6-dione;1,1-dimethylpiperidin-1-ium

1,2-dihydropyridazine-3,6-dione;1,1-dimethylpiperidin-1-ium (PubChem CID 67360795) has the molecular formula C11H20N3O2+ and a molecular weight of 226.30 g/mol. Its IUPAC name is 1,2-dihydropyridazine-3,6-dione;1,1-dimethylpiperidin-1-ium.

Molecular Properties

Compound Name1,2-dihydropyridazine-3,6-dione;1,1-dimethylpiperidin-1-ium
PubChem CID67360795
Molecular FormulaC11H20N3O2+
Molecular Weight226.30 g/mol
Exact Mass226.16
IUPAC Name1,2-dihydropyridazine-3,6-dione;1,1-dimethylpiperidin-1-ium
SMILESC[N+]1(C)CCCCC1.O=c1ccc(=O)[nH][nH]1
InChIInChI=1S/C7H16N.C4H4N2O2/c1-8(2)6-4-3-5-7-8;7-3-1-2-4(8)6-5-3/h3-7H2,1-2H3;1-2H,(H,5,7)(H,6,8)/q+1;
InChIKeyJMIAHCMXKYBDMK-UHFFFAOYSA-N
XLogP0.31
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(Piperidin-1-yl)prop-2-enamide
CID 23034650
4-Piperidin-1-ylbut-2-enehydrazide
CID 69088465
2-pentyl-1H-pyridazine-3,6-dione
CID 70599423
N-piperidin-1-ylbut-2-enamide
CID 153739102
N-(2-methylpiperidin-1-yl)prop-2-enamide
CID 156540718
Piperidine;prop-2-enehydrazide
CID 161038533
N-piperidin-1-ylpent-2-enamide
CID 172831974
2-(2-oxo-2-piperidin-1-ylethyl)-1H-pyridazine-3,6-dione
CID 60634761
(E)-N-(2,6-dimethylpiperidin-1-yl)but-2-enamide
CID 78907893
(E)-N-piperidin-1-ylbut-2-enamide
CID 78907910
(E)-N-piperidin-1-ylpent-2-enamide
CID 90151266
3-methyl-N-piperidin-1-ylbut-2-enamide
CID 129911511

Frequently Asked Questions

What is the IUPAC name of 1,2-dihydropyridazine-3,6-dione;1,1-dimethylpiperidin-1-ium?
The IUPAC name of 1,2-dihydropyridazine-3,6-dione;1,1-dimethylpiperidin-1-ium (CID 67360795) is 1,2-dihydropyridazine-3,6-dione;1,1-dimethylpiperidin-1-ium.
What is the SMILES notation for 1,2-dihydropyridazine-3,6-dione;1,1-dimethylpiperidin-1-ium?
The canonical SMILES for 1,2-dihydropyridazine-3,6-dione;1,1-dimethylpiperidin-1-ium is C[N+]1(C)CCCCC1.O=c1ccc(=O)[nH][nH]1.
What is the InChIKey of 1,2-dihydropyridazine-3,6-dione;1,1-dimethylpiperidin-1-ium?
The InChIKey is JMIAHCMXKYBDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N.C4H4N2O2/c1-8(2)6-4-3-5-7-8;7-3-1-2-4(8)6-5-3/h3-7H2,1-2H3;1-2H,(H,5,7)(H,6,8)/q+1;.
What are the key properties of 1,2-dihydropyridazine-3,6-dione;1,1-dimethylpiperidin-1-ium?
1,2-dihydropyridazine-3,6-dione;1,1-dimethylpiperidin-1-ium has a molecular weight of 226.30 g/mol, XLogP of 0.31, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydropyridazine-3,6-dione;1,1-dimethylpiperidin-1-ium is sourced from PubChem (CID 67360795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).