4-(6-hydroxyhex-1-ynyl)-3-phenyl-1H-pyridazin-6-one

C16H16N2O2 — CID 10858487

IUPAC4-(6-hydroxyhex-1-ynyl)-3-phenyl-1H-pyridazin-6-one
SMILESO=c1cc(C#CCCCCO)c(-c2ccccc2)n[nH]1
InChIInChI=1S/C16H16N2O2/c19-11-7-2-1-4-10-14-12-15(20)17-18-16(14)13-8-5-3-6-9-13/h3,5-6,8-9,12,19H,1-2,7,11H2,(H,17,20)
InChIKeyHKTCKNSRVGWKNK-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.95
Rot. Bonds4

About 4-(6-hydroxyhex-1-ynyl)-3-phenyl-1H-pyridazin-6-one

4-(6-hydroxyhex-1-ynyl)-3-phenyl-1H-pyridazin-6-one (PubChem CID 10858487) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 4-(6-hydroxyhex-1-ynyl)-3-phenyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-(6-hydroxyhex-1-ynyl)-3-phenyl-1H-pyridazin-6-one
PubChem CID10858487
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name4-(6-hydroxyhex-1-ynyl)-3-phenyl-1H-pyridazin-6-one
SMILESO=c1cc(C#CCCCCO)c(-c2ccccc2)n[nH]1
InChIInChI=1S/C16H16N2O2/c19-11-7-2-1-4-10-14-12-15(20)17-18-16(14)13-8-5-3-6-9-13/h3,5-6,8-9,12,19H,1-2,7,11H2,(H,17,20)
InChIKeyHKTCKNSRVGWKNK-UHFFFAOYSA-N
XLogP1.95
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-hydroxyhex-1-ynyl)-3-phenyl-1H-pyridazin-6-one?
The IUPAC name of 4-(6-hydroxyhex-1-ynyl)-3-phenyl-1H-pyridazin-6-one (CID 10858487) is 4-(6-hydroxyhex-1-ynyl)-3-phenyl-1H-pyridazin-6-one.
What is the SMILES notation for 4-(6-hydroxyhex-1-ynyl)-3-phenyl-1H-pyridazin-6-one?
The canonical SMILES for 4-(6-hydroxyhex-1-ynyl)-3-phenyl-1H-pyridazin-6-one is O=c1cc(C#CCCCCO)c(-c2ccccc2)n[nH]1.
What is the InChIKey of 4-(6-hydroxyhex-1-ynyl)-3-phenyl-1H-pyridazin-6-one?
The InChIKey is HKTCKNSRVGWKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c19-11-7-2-1-4-10-14-12-15(20)17-18-16(14)13-8-5-3-6-9-13/h3,5-6,8-9,12,19H,1-2,7,11H2,(H,17,20).
What are the key properties of 4-(6-hydroxyhex-1-ynyl)-3-phenyl-1H-pyridazin-6-one?
4-(6-hydroxyhex-1-ynyl)-3-phenyl-1H-pyridazin-6-one has a molecular weight of 268.32 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-hydroxyhex-1-ynyl)-3-phenyl-1H-pyridazin-6-one is sourced from PubChem (CID 10858487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).