6-[2-(1-hydroxycycloheptyl)ethynyl]-2-propan-2-ylpyridazin-3-one

C16H22N2O2 — CID 142202638

IUPAC6-[2-(1-hydroxycycloheptyl)ethynyl]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1nc(C#CC2(O)CCCCCC2)ccc1=O
InChIInChI=1S/C16H22N2O2/c1-13(2)18-15(19)8-7-14(17-18)9-12-16(20)10-5-3-4-6-11-16/h7-8,13,20H,3-6,10-11H2,1-2H3
InChIKeyOIWNTSQYBGWPBM-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.26
Rot. Bonds1

About 6-[2-(1-hydroxycycloheptyl)ethynyl]-2-propan-2-ylpyridazin-3-one

6-[2-(1-hydroxycycloheptyl)ethynyl]-2-propan-2-ylpyridazin-3-one (PubChem CID 142202638) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 6-[2-(1-hydroxycycloheptyl)ethynyl]-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name6-[2-(1-hydroxycycloheptyl)ethynyl]-2-propan-2-ylpyridazin-3-one
PubChem CID142202638
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name6-[2-(1-hydroxycycloheptyl)ethynyl]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1nc(C#CC2(O)CCCCCC2)ccc1=O
InChIInChI=1S/C16H22N2O2/c1-13(2)18-15(19)8-7-14(17-18)9-12-16(20)10-5-3-4-6-11-16/h7-8,13,20H,3-6,10-11H2,1-2H3
InChIKeyOIWNTSQYBGWPBM-UHFFFAOYSA-N
XLogP2.26
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.26
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-(3-Ethyl-3-hydroxypent-1-ynyl)-2-propan-2-ylpyridazin-3-one
CID 69966785
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-Hydroxy-4,4-dimethylcyclohexyl)ethynyl]-2-propan-2-ylpyridazin-3-one
CID 142202636
6-[2-(1-Hydroxycyclooctyl)ethynyl]-2-propan-2-ylpyridazin-3-one
CID 142202639

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-hydroxycycloheptyl)ethynyl]-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 6-[2-(1-hydroxycycloheptyl)ethynyl]-2-propan-2-ylpyridazin-3-one (CID 142202638) is 6-[2-(1-hydroxycycloheptyl)ethynyl]-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 6-[2-(1-hydroxycycloheptyl)ethynyl]-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 6-[2-(1-hydroxycycloheptyl)ethynyl]-2-propan-2-ylpyridazin-3-one is CC(C)n1nc(C#CC2(O)CCCCCC2)ccc1=O.
What is the InChIKey of 6-[2-(1-hydroxycycloheptyl)ethynyl]-2-propan-2-ylpyridazin-3-one?
The InChIKey is OIWNTSQYBGWPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-13(2)18-15(19)8-7-14(17-18)9-12-16(20)10-5-3-4-6-11-16/h7-8,13,20H,3-6,10-11H2,1-2H3.
What are the key properties of 6-[2-(1-hydroxycycloheptyl)ethynyl]-2-propan-2-ylpyridazin-3-one?
6-[2-(1-hydroxycycloheptyl)ethynyl]-2-propan-2-ylpyridazin-3-one has a molecular weight of 274.36 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-hydroxycycloheptyl)ethynyl]-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 142202638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).