1-(2-chloro-4-hydroxyphenyl)-4-ethynylpyrrolidin-2-one

C12H10ClNO2 — CID 168502395

IUPAC1-(2-chloro-4-hydroxyphenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ccc(O)cc2Cl)C1
InChIInChI=1S/C12H10ClNO2/c1-2-8-5-12(16)14(7-8)11-4-3-9(15)6-10(11)13/h1,3-4,6,8,15H,5,7H2
InChIKeyGSLWIQOAZATBDP-UHFFFAOYSA-N
MW235.67 g/mol
LogP2.03
Rot. Bonds1

About 1-(2-chloro-4-hydroxyphenyl)-4-ethynylpyrrolidin-2-one

1-(2-chloro-4-hydroxyphenyl)-4-ethynylpyrrolidin-2-one (PubChem CID 168502395) has the molecular formula C12H10ClNO2 and a molecular weight of 235.67 g/mol. Its IUPAC name is 1-(2-chloro-4-hydroxyphenyl)-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-chloro-4-hydroxyphenyl)-4-ethynylpyrrolidin-2-one
PubChem CID168502395
Molecular FormulaC12H10ClNO2
Molecular Weight235.67 g/mol
Exact Mass235.04
IUPAC Name1-(2-chloro-4-hydroxyphenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ccc(O)cc2Cl)C1
InChIInChI=1S/C12H10ClNO2/c1-2-8-5-12(16)14(7-8)11-4-3-9(15)6-10(11)13/h1,3-4,6,8,15H,5,7H2
InChIKeyGSLWIQOAZATBDP-UHFFFAOYSA-N
XLogP2.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 52.03
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-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one
CID 168502351
1-(2-chloro-4,5-difluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502070
1-(5-chloro-2-hydroxyphenyl)-4-ethynylpyrrolidin-2-one
CID 168502101
4-ethynyl-1-(7-hydroxynaphthalen-1-yl)pyrrolidin-2-one
CID 168502610
1-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-ethynylpyrrolidin-2-one
CID 168501973
methyl 1-(2-chloro-4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694855
5-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile
CID 168502365
4-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-iodobenzonitrile
CID 168502345
1-(5-chloro-4-iodo-2-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168502029
1-(5-chloro-2-methylsulfanylphenyl)-4-ethynylpyrrolidin-2-one
CID 168500978
1-(2,5-dibromophenyl)-4-ethynylpyrrolidin-2-one
CID 168502076
1-(3-amino-2-chloro-4-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168502470

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-hydroxyphenyl)-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-(2-chloro-4-hydroxyphenyl)-4-ethynylpyrrolidin-2-one (CID 168502395) is 1-(2-chloro-4-hydroxyphenyl)-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-(2-chloro-4-hydroxyphenyl)-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-(2-chloro-4-hydroxyphenyl)-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(c2ccc(O)cc2Cl)C1.
What is the InChIKey of 1-(2-chloro-4-hydroxyphenyl)-4-ethynylpyrrolidin-2-one?
The InChIKey is GSLWIQOAZATBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO2/c1-2-8-5-12(16)14(7-8)11-4-3-9(15)6-10(11)13/h1,3-4,6,8,15H,5,7H2.
What are the key properties of 1-(2-chloro-4-hydroxyphenyl)-4-ethynylpyrrolidin-2-one?
1-(2-chloro-4-hydroxyphenyl)-4-ethynylpyrrolidin-2-one has a molecular weight of 235.67 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-hydroxyphenyl)-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168502395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).