1-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]pyrrolidin-2-one

C13H12ClNO2 — CID 62909411

IUPAC1-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1cc(C#CCO)ccc1Cl
InChIInChI=1S/C13H12ClNO2/c14-11-6-5-10(3-2-8-16)9-12(11)15-7-1-4-13(15)17/h5-6,9,16H,1,4,7-8H2
InChIKeyOJQSFWCPQSBPKC-UHFFFAOYSA-N
MW249.70 g/mol
LogP1.81
Rot. Bonds1

About 1-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]pyrrolidin-2-one

1-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]pyrrolidin-2-one (PubChem CID 62909411) has the molecular formula C13H12ClNO2 and a molecular weight of 249.70 g/mol. Its IUPAC name is 1-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]pyrrolidin-2-one
PubChem CID62909411
Molecular FormulaC13H12ClNO2
Molecular Weight249.70 g/mol
Exact Mass249.06
IUPAC Name1-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1cc(C#CCO)ccc1Cl
InChIInChI=1S/C13H12ClNO2/c14-11-6-5-10(3-2-8-16)9-12(11)15-7-1-4-13(15)17/h5-6,9,16H,1,4,7-8H2
InChIKeyOJQSFWCPQSBPKC-UHFFFAOYSA-N
XLogP1.81
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 51.81
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-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]pyrrolidin-2-one
CID 81275521
1-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]pyrrolidin-2-one
CID 60813009
1-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]piperidin-2-one
CID 81287334
3-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103552228
2-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79873573
3-[4-(azepan-1-ylsulfonyl)-3-chlorophenyl]prop-2-yn-1-ol
CID 60824588
1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]azepan-2-one
CID 82766141
1-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one
CID 54971278
1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one
CID 55031427
1-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]pyrrolidin-2-one
CID 81275790
1-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]pyrrolidin-2-one
CID 102821869
1-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]azepan-2-one
CID 81274544

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]pyrrolidin-2-one (CID 62909411) is 1-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]pyrrolidin-2-one is O=C1CCCN1c1cc(C#CCO)ccc1Cl.
What is the InChIKey of 1-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]pyrrolidin-2-one?
The InChIKey is OJQSFWCPQSBPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2/c14-11-6-5-10(3-2-8-16)9-12(11)15-7-1-4-13(15)17/h5-6,9,16H,1,4,7-8H2.
What are the key properties of 1-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]pyrrolidin-2-one?
1-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]pyrrolidin-2-one has a molecular weight of 249.70 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 62909411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).