6-(3-hydroxy-4-methylpent-1-ynyl)-2-propan-2-ylpyridazin-3-one

C13H18N2O2 — CID 91011669

IUPAC6-(3-hydroxy-4-methylpent-1-ynyl)-2-propan-2-ylpyridazin-3-one
SMILESCC(C)C(O)C#Cc1ccc(=O)n(C(C)C)n1
InChIInChI=1S/C13H18N2O2/c1-9(2)12(16)7-5-11-6-8-13(17)15(14-11)10(3)4/h6,8-10,12,16H,1-4H3
InChIKeyREJMSFAFNIKIEP-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.19
Rot. Bonds2

About 6-(3-hydroxy-4-methylpent-1-ynyl)-2-propan-2-ylpyridazin-3-one

6-(3-hydroxy-4-methylpent-1-ynyl)-2-propan-2-ylpyridazin-3-one (PubChem CID 91011669) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 6-(3-hydroxy-4-methylpent-1-ynyl)-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name6-(3-hydroxy-4-methylpent-1-ynyl)-2-propan-2-ylpyridazin-3-one
PubChem CID91011669
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name6-(3-hydroxy-4-methylpent-1-ynyl)-2-propan-2-ylpyridazin-3-one
SMILESCC(C)C(O)C#Cc1ccc(=O)n(C(C)C)n1
InChIInChI=1S/C13H18N2O2/c1-9(2)12(16)7-5-11-6-8-13(17)15(14-11)10(3)4/h6,8-10,12,16H,1-4H3
InChIKeyREJMSFAFNIKIEP-UHFFFAOYSA-N
XLogP1.19
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.19
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-Hydroxycyclobutyl)ethynyl]-2-propan-2-ylpyridazin-3-one
CID 69965733
6-(3-Hydroxypent-1-ynyl)-2-propan-2-ylpyridazin-3-one
CID 69966514
6-(3-Hydroxy-3-methylbut-1-ynyl)-2-propan-2-ylpyridazin-3-one
CID 69966780
6-(3-Ethyl-3-hydroxypent-1-ynyl)-2-propan-2-ylpyridazin-3-one
CID 69966785
6-(3-Hydroxy-3-methylpent-1-ynyl)-2-propan-2-ylpyridazin-3-one
CID 69967008
6-(3-Hydroxybut-1-ynyl)-2-propan-2-ylpyridazin-3-one
CID 69967230
6-(3-Hydroxyprop-1-ynyl)-2-propan-2-ylpyridazin-3-one
CID 90776536
6-(3-Hydroxy-3,4-dimethylpent-1-ynyl)-2-propan-2-ylpyridazin-3-one
CID 91594789
2-(2-Hydroxy-3,3-dimethylbutyl)-6-methylpyridazin-3-one
CID 62922133
2-(3-Hydroxybutyl)-6-methylpyridazin-3-one
CID 62922144
2-(2-hydroxy-1-methylpropyl)-6-methyl-3(2H)-pyridazinone
CID 78918600
2-(2-Hydroxy-3-methylbutyl)-6-methylpyridazin-3-one
CID 80448877

Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxy-4-methylpent-1-ynyl)-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 6-(3-hydroxy-4-methylpent-1-ynyl)-2-propan-2-ylpyridazin-3-one (CID 91011669) is 6-(3-hydroxy-4-methylpent-1-ynyl)-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 6-(3-hydroxy-4-methylpent-1-ynyl)-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 6-(3-hydroxy-4-methylpent-1-ynyl)-2-propan-2-ylpyridazin-3-one is CC(C)C(O)C#Cc1ccc(=O)n(C(C)C)n1.
What is the InChIKey of 6-(3-hydroxy-4-methylpent-1-ynyl)-2-propan-2-ylpyridazin-3-one?
The InChIKey is REJMSFAFNIKIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9(2)12(16)7-5-11-6-8-13(17)15(14-11)10(3)4/h6,8-10,12,16H,1-4H3.
What are the key properties of 6-(3-hydroxy-4-methylpent-1-ynyl)-2-propan-2-ylpyridazin-3-one?
6-(3-hydroxy-4-methylpent-1-ynyl)-2-propan-2-ylpyridazin-3-one has a molecular weight of 234.30 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxy-4-methylpent-1-ynyl)-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 91011669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).