2-(6-amino-5,5-dimethylhexyl)-1H-pyridazine-3,6-dione

C12H21N3O2 — CID 106708339

IUPAC2-(6-amino-5,5-dimethylhexyl)-1H-pyridazine-3,6-dione
SMILESCC(C)(CN)CCCCn1[nH]c(=O)ccc1=O
InChIInChI=1S/C12H21N3O2/c1-12(2,9-13)7-3-4-8-15-11(17)6-5-10(16)14-15/h5-6H,3-4,7-9,13H2,1-2H3,(H,14,16)
InChIKeyQSGNBPTUGGAJJI-UHFFFAOYSA-N
MW239.32 g/mol
LogP0.69
Rot. Bonds6

About 2-(6-amino-5,5-dimethylhexyl)-1H-pyridazine-3,6-dione

2-(6-amino-5,5-dimethylhexyl)-1H-pyridazine-3,6-dione (PubChem CID 106708339) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-(6-amino-5,5-dimethylhexyl)-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-(6-amino-5,5-dimethylhexyl)-1H-pyridazine-3,6-dione
PubChem CID106708339
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name2-(6-amino-5,5-dimethylhexyl)-1H-pyridazine-3,6-dione
SMILESCC(C)(CN)CCCCn1[nH]c(=O)ccc1=O
InChIInChI=1S/C12H21N3O2/c1-12(2,9-13)7-3-4-8-15-11(17)6-5-10(16)14-15/h5-6H,3-4,7-9,13H2,1-2H3,(H,14,16)
InChIKeyQSGNBPTUGGAJJI-UHFFFAOYSA-N
XLogP0.69
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-5,5-dimethylhexyl)-1H-pyridazine-3,6-dione?
The IUPAC name of 2-(6-amino-5,5-dimethylhexyl)-1H-pyridazine-3,6-dione (CID 106708339) is 2-(6-amino-5,5-dimethylhexyl)-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-(6-amino-5,5-dimethylhexyl)-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-(6-amino-5,5-dimethylhexyl)-1H-pyridazine-3,6-dione is CC(C)(CN)CCCCn1[nH]c(=O)ccc1=O.
What is the InChIKey of 2-(6-amino-5,5-dimethylhexyl)-1H-pyridazine-3,6-dione?
The InChIKey is QSGNBPTUGGAJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-12(2,9-13)7-3-4-8-15-11(17)6-5-10(16)14-15/h5-6H,3-4,7-9,13H2,1-2H3,(H,14,16).
What are the key properties of 2-(6-amino-5,5-dimethylhexyl)-1H-pyridazine-3,6-dione?
2-(6-amino-5,5-dimethylhexyl)-1H-pyridazine-3,6-dione has a molecular weight of 239.32 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-5,5-dimethylhexyl)-1H-pyridazine-3,6-dione is sourced from PubChem (CID 106708339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).