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

C15H17NO2 — CID 60813009

IUPAC1-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]pyrrolidin-2-one
SMILESCc1cc(C#CCCO)ccc1N1CCCC1=O
InChIInChI=1S/C15H17NO2/c1-12-11-13(5-2-3-10-17)7-8-14(12)16-9-4-6-15(16)18/h7-8,11,17H,3-4,6,9-10H2,1H3
InChIKeyNKKHQMLLJWTDEM-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.86
Rot. Bonds2

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

1-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]pyrrolidin-2-one (PubChem CID 60813009) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 1-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]pyrrolidin-2-one
PubChem CID60813009
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name1-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]pyrrolidin-2-one
SMILESCc1cc(C#CCCO)ccc1N1CCCC1=O
InChIInChI=1S/C15H17NO2/c1-12-11-13(5-2-3-10-17)7-8-14(12)16-9-4-6-15(16)18/h7-8,11,17H,3-4,6,9-10H2,1H3
InChIKeyNKKHQMLLJWTDEM-UHFFFAOYSA-N
XLogP1.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.86
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-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]piperidin-2-one
CID 81287334
1-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-4-methylpiperidine-2,6-dione
CID 62966319
1-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]pyrrolidin-2-one
CID 102821869
1-[2-(4-hydroxybut-1-ynyl)phenyl]pyrrolidin-2-one
CID 60813162
1-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]pyrrolidin-2-one
CID 62909411
1-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]piperidin-2-one
CID 54922933
1-(4-iodo-2-methylphenyl)pyrrolidin-2-one
CID 146014874
2-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 67117839
1-(4-methoxy-2-methylphenyl)pyrrolidin-2-one
CID 25155815
1-(4-amino-2-methylphenyl)piperidin-2-one;ethane
CID 142825432
1-[2-methyl-4-(propylamino)phenyl]pyrrolidin-2-one
CID 63090031
1-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]azepane-2,7-dione
CID 60813007

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]pyrrolidin-2-one (CID 60813009) is 1-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]pyrrolidin-2-one is Cc1cc(C#CCCO)ccc1N1CCCC1=O.
What is the InChIKey of 1-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]pyrrolidin-2-one?
The InChIKey is NKKHQMLLJWTDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-12-11-13(5-2-3-10-17)7-8-14(12)16-9-4-6-15(16)18/h7-8,11,17H,3-4,6,9-10H2,1H3.
What are the key properties of 1-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]pyrrolidin-2-one?
1-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]pyrrolidin-2-one has a molecular weight of 243.31 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]pyrrolidin-2-one is sourced from PubChem (CID 60813009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).