6-[2-(1-hydroxy-4,4-dimethylcyclohexyl)ethynyl]-2-propan-2-ylpyridazin-3-one

C17H24N2O2 — CID 142202636

IUPAC6-[2-(1-hydroxy-4,4-dimethylcyclohexyl)ethynyl]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1nc(C#CC2(O)CCC(C)(C)CC2)ccc1=O
InChIInChI=1S/C17H24N2O2/c1-13(2)19-15(20)6-5-14(18-19)7-8-17(21)11-9-16(3,4)10-12-17/h5-6,13,21H,9-12H2,1-4H3
InChIKeyPZOBYYQFMSZTQD-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.51
Rot. Bonds1

About 6-[2-(1-hydroxy-4,4-dimethylcyclohexyl)ethynyl]-2-propan-2-ylpyridazin-3-one

6-[2-(1-hydroxy-4,4-dimethylcyclohexyl)ethynyl]-2-propan-2-ylpyridazin-3-one (PubChem CID 142202636) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 6-[2-(1-hydroxy-4,4-dimethylcyclohexyl)ethynyl]-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name6-[2-(1-hydroxy-4,4-dimethylcyclohexyl)ethynyl]-2-propan-2-ylpyridazin-3-one
PubChem CID142202636
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name6-[2-(1-hydroxy-4,4-dimethylcyclohexyl)ethynyl]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1nc(C#CC2(O)CCC(C)(C)CC2)ccc1=O
InChIInChI=1S/C17H24N2O2/c1-13(2)19-15(20)6-5-14(18-19)7-8-17(21)11-9-16(3,4)10-12-17/h5-6,13,21H,9-12H2,1-4H3
InChIKeyPZOBYYQFMSZTQD-UHFFFAOYSA-N
XLogP2.51
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(1-Hydroxy-2-methylcyclohexyl)ethynyl]-2-propan-2-ylpyridazin-3-one
CID 69966580
6-[2-(1-Hydroxycyclohexyl)ethynyl]-2-propan-2-ylpyridazin-3-one
CID 69967448
6-[2-(1-Hydroxy-4-methylcyclohexyl)ethynyl]-2-propan-2-ylpyridazin-3-one
CID 69968395
6-[2-(1-Hydroxycyclopentyl)ethynyl]-2-propan-2-ylpyridazin-3-one
CID 142202626
6-[2-(1-Hydroxycycloheptyl)ethynyl]-2-propan-2-ylpyridazin-3-one
CID 142202638
6-[2-(1-Hydroxycyclooctyl)ethynyl]-2-propan-2-ylpyridazin-3-one
CID 142202639
6-Tert-butyl-2-[(1-hydroxy-4-methylcyclohexyl)methyl]pyridazin-3-one
CID 111476764

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-hydroxy-4,4-dimethylcyclohexyl)ethynyl]-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 6-[2-(1-hydroxy-4,4-dimethylcyclohexyl)ethynyl]-2-propan-2-ylpyridazin-3-one (CID 142202636) is 6-[2-(1-hydroxy-4,4-dimethylcyclohexyl)ethynyl]-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 6-[2-(1-hydroxy-4,4-dimethylcyclohexyl)ethynyl]-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 6-[2-(1-hydroxy-4,4-dimethylcyclohexyl)ethynyl]-2-propan-2-ylpyridazin-3-one is CC(C)n1nc(C#CC2(O)CCC(C)(C)CC2)ccc1=O.
What is the InChIKey of 6-[2-(1-hydroxy-4,4-dimethylcyclohexyl)ethynyl]-2-propan-2-ylpyridazin-3-one?
The InChIKey is PZOBYYQFMSZTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-13(2)19-15(20)6-5-14(18-19)7-8-17(21)11-9-16(3,4)10-12-17/h5-6,13,21H,9-12H2,1-4H3.
What are the key properties of 6-[2-(1-hydroxy-4,4-dimethylcyclohexyl)ethynyl]-2-propan-2-ylpyridazin-3-one?
6-[2-(1-hydroxy-4,4-dimethylcyclohexyl)ethynyl]-2-propan-2-ylpyridazin-3-one has a molecular weight of 288.39 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-hydroxy-4,4-dimethylcyclohexyl)ethynyl]-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 142202636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).