1-[2-(4-hydroxybut-1-ynyl)phenyl]pyrrolidin-2-one

C14H15NO2 — CID 60813162

IUPAC1-[2-(4-hydroxybut-1-ynyl)phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccccc1C#CCCO
InChIInChI=1S/C14H15NO2/c16-11-4-3-7-12-6-1-2-8-13(12)15-10-5-9-14(15)17/h1-2,6,8,16H,4-5,9-11H2
InChIKeyGHUJHWJNKFXBCY-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.55
Rot. Bonds2

About 1-[2-(4-hydroxybut-1-ynyl)phenyl]pyrrolidin-2-one

1-[2-(4-hydroxybut-1-ynyl)phenyl]pyrrolidin-2-one (PubChem CID 60813162) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-[2-(4-hydroxybut-1-ynyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(4-hydroxybut-1-ynyl)phenyl]pyrrolidin-2-one
PubChem CID60813162
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name1-[2-(4-hydroxybut-1-ynyl)phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccccc1C#CCCO
InChIInChI=1S/C14H15NO2/c16-11-4-3-7-12-6-1-2-8-13(12)15-10-5-9-14(15)17/h1-2,6,8,16H,4-5,9-11H2
InChIKeyGHUJHWJNKFXBCY-UHFFFAOYSA-N
XLogP1.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]piperidin-2-one
CID 54922933
1-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]pyrrolidin-2-one
CID 60813009
1-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]pyrrolidin-2-one
CID 81275521
1-[2-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione
CID 60813661
1-(2-hydroxyphenyl)pyrrolidin-2-one
CID 695303
1-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]piperidin-2-one
CID 81287334
3-[2-(4-hydroxybut-1-ynyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102690036
1-[2-(hydroxymethyl)phenyl]piperidin-2-one
CID 100933154
1-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]pyrrolidin-2-one
CID 102821869
1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]azepan-2-one
CID 82766141
3-[2-(4-hydroxybut-1-ynyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64836768
1-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]pyrrolidin-2-one
CID 82766601

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-hydroxybut-1-ynyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-(4-hydroxybut-1-ynyl)phenyl]pyrrolidin-2-one (CID 60813162) is 1-[2-(4-hydroxybut-1-ynyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(4-hydroxybut-1-ynyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-(4-hydroxybut-1-ynyl)phenyl]pyrrolidin-2-one is O=C1CCCN1c1ccccc1C#CCCO.
What is the InChIKey of 1-[2-(4-hydroxybut-1-ynyl)phenyl]pyrrolidin-2-one?
The InChIKey is GHUJHWJNKFXBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c16-11-4-3-7-12-6-1-2-8-13(12)15-10-5-9-14(15)17/h1-2,6,8,16H,4-5,9-11H2.
What are the key properties of 1-[2-(4-hydroxybut-1-ynyl)phenyl]pyrrolidin-2-one?
1-[2-(4-hydroxybut-1-ynyl)phenyl]pyrrolidin-2-one has a molecular weight of 229.28 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-hydroxybut-1-ynyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 60813162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).