4-ethynyl-1-(7-hydroxynaphthalen-1-yl)pyrrolidin-2-one

C16H13NO2 — CID 168502610

IUPAC4-ethynyl-1-(7-hydroxynaphthalen-1-yl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cccc3ccc(O)cc23)C1
InChIInChI=1S/C16H13NO2/c1-2-11-8-16(19)17(10-11)15-5-3-4-12-6-7-13(18)9-14(12)15/h1,3-7,9,11,18H,8,10H2
InChIKeyZBTVSNJLSGYPLK-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.53
Rot. Bonds1

About 4-ethynyl-1-(7-hydroxynaphthalen-1-yl)pyrrolidin-2-one

4-ethynyl-1-(7-hydroxynaphthalen-1-yl)pyrrolidin-2-one (PubChem CID 168502610) has the molecular formula C16H13NO2 and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-ethynyl-1-(7-hydroxynaphthalen-1-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethynyl-1-(7-hydroxynaphthalen-1-yl)pyrrolidin-2-one
PubChem CID168502610
Molecular FormulaC16H13NO2
Molecular Weight251.29 g/mol
Exact Mass251.09
IUPAC Name4-ethynyl-1-(7-hydroxynaphthalen-1-yl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cccc3ccc(O)cc23)C1
InChIInChI=1S/C16H13NO2/c1-2-11-8-16(19)17(10-11)15-5-3-4-12-6-7-13(18)9-14(12)15/h1,3-7,9,11,18H,8,10H2
InChIKeyZBTVSNJLSGYPLK-UHFFFAOYSA-N
XLogP2.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.53
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-chloro-4-hydroxyphenyl)-4-ethynylpyrrolidin-2-one
CID 168502395
4-ethynyl-1-isoquinolin-5-ylpyrrolidin-2-one
CID 168502618
4-ethynyl-1-(2-piperidin-1-ylphenyl)pyrrolidin-2-one
CID 168502435
1-(5-chloro-2-hydroxyphenyl)-4-ethynylpyrrolidin-2-one
CID 168502101
2-bromo-6-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168502797
4-ethynyl-1-(2-phenylmethoxyphenyl)pyrrolidin-2-one
CID 168502446
4-ethynyl-1-(2-hydroxy-6-methylphenyl)pyrrolidin-2-one
CID 168501377
4-ethynyl-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one
CID 168502589
1-(2-dimethylphosphorylphenyl)-4-ethynylpyrrolidin-2-one
CID 168500963
2-[3-(4-ethynyl-2-oxopyrrolidin-1-yl)phenyl]acetic acid
CID 168502817
1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501354
1-(2,5-dibromophenyl)-4-ethynylpyrrolidin-2-one
CID 168502076

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-(7-hydroxynaphthalen-1-yl)pyrrolidin-2-one?
The IUPAC name of 4-ethynyl-1-(7-hydroxynaphthalen-1-yl)pyrrolidin-2-one (CID 168502610) is 4-ethynyl-1-(7-hydroxynaphthalen-1-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-ethynyl-1-(7-hydroxynaphthalen-1-yl)pyrrolidin-2-one?
The canonical SMILES for 4-ethynyl-1-(7-hydroxynaphthalen-1-yl)pyrrolidin-2-one is C#CC1CC(=O)N(c2cccc3ccc(O)cc23)C1.
What is the InChIKey of 4-ethynyl-1-(7-hydroxynaphthalen-1-yl)pyrrolidin-2-one?
The InChIKey is ZBTVSNJLSGYPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c1-2-11-8-16(19)17(10-11)15-5-3-4-12-6-7-13(18)9-14(12)15/h1,3-7,9,11,18H,8,10H2.
What are the key properties of 4-ethynyl-1-(7-hydroxynaphthalen-1-yl)pyrrolidin-2-one?
4-ethynyl-1-(7-hydroxynaphthalen-1-yl)pyrrolidin-2-one has a molecular weight of 251.29 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-(7-hydroxynaphthalen-1-yl)pyrrolidin-2-one is sourced from PubChem (CID 168502610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).