4-(3,3,5-trimethylcyclohexyl)oxy-1H-pyridazin-6-one

C13H20N2O2 — CID 103240446

IUPAC4-(3,3,5-trimethylcyclohexyl)oxy-1H-pyridazin-6-one
SMILESCC1CC(Oc2cn[nH]c(=O)c2)CC(C)(C)C1
InChIInChI=1S/C13H20N2O2/c1-9-4-10(7-13(2,3)6-9)17-11-5-12(16)15-14-8-11/h5,8-10H,4,6-7H2,1-3H3,(H,15,16)
InChIKeyQTIDBIWRNWYPFW-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.36
Rot. Bonds2

About 4-(3,3,5-trimethylcyclohexyl)oxy-1H-pyridazin-6-one

4-(3,3,5-trimethylcyclohexyl)oxy-1H-pyridazin-6-one (PubChem CID 103240446) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 4-(3,3,5-trimethylcyclohexyl)oxy-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-(3,3,5-trimethylcyclohexyl)oxy-1H-pyridazin-6-one
PubChem CID103240446
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name4-(3,3,5-trimethylcyclohexyl)oxy-1H-pyridazin-6-one
SMILESCC1CC(Oc2cn[nH]c(=O)c2)CC(C)(C)C1
InChIInChI=1S/C13H20N2O2/c1-9-4-10(7-13(2,3)6-9)17-11-5-12(16)15-14-8-11/h5,8-10H,4,6-7H2,1-3H3,(H,15,16)
InChIKeyQTIDBIWRNWYPFW-UHFFFAOYSA-N
XLogP2.36
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3,5-trimethylcyclohexyl)oxy-1H-pyridazin-6-one?
The IUPAC name of 4-(3,3,5-trimethylcyclohexyl)oxy-1H-pyridazin-6-one (CID 103240446) is 4-(3,3,5-trimethylcyclohexyl)oxy-1H-pyridazin-6-one.
What is the SMILES notation for 4-(3,3,5-trimethylcyclohexyl)oxy-1H-pyridazin-6-one?
The canonical SMILES for 4-(3,3,5-trimethylcyclohexyl)oxy-1H-pyridazin-6-one is CC1CC(Oc2cn[nH]c(=O)c2)CC(C)(C)C1.
What is the InChIKey of 4-(3,3,5-trimethylcyclohexyl)oxy-1H-pyridazin-6-one?
The InChIKey is QTIDBIWRNWYPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-9-4-10(7-13(2,3)6-9)17-11-5-12(16)15-14-8-11/h5,8-10H,4,6-7H2,1-3H3,(H,15,16).
What are the key properties of 4-(3,3,5-trimethylcyclohexyl)oxy-1H-pyridazin-6-one?
4-(3,3,5-trimethylcyclohexyl)oxy-1H-pyridazin-6-one has a molecular weight of 236.31 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,5-trimethylcyclohexyl)oxy-1H-pyridazin-6-one is sourced from PubChem (CID 103240446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).