1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidine-2,5-dione

C14H13NO3 — CID 54967137

IUPAC1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1Cc1ccc(C#CCO)cc1
InChIInChI=1S/C14H13NO3/c16-9-1-2-11-3-5-12(6-4-11)10-15-13(17)7-8-14(15)18/h3-6,16H,7-10H2
InChIKeyXKKCPEOMBVJOAV-UHFFFAOYSA-N
MW243.26 g/mol
LogP0.68
Rot. Bonds2

About 1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidine-2,5-dione

1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidine-2,5-dione (PubChem CID 54967137) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidine-2,5-dione
PubChem CID54967137
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1Cc1ccc(C#CCO)cc1
InChIInChI=1S/C14H13NO3/c16-9-1-2-11-3-5-12(6-4-11)10-15-13(17)7-8-14(15)18/h3-6,16H,7-10H2
InChIKeyXKKCPEOMBVJOAV-UHFFFAOYSA-N
XLogP0.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methylimidazolidin-2-one
CID 55078839
3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 54969834
3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1-methylpyrimidine-2,4-dione
CID 63799630
3-[4-[(2-ethylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 54969684
1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pyrrolidine-2,5-dione
CID 54983226
1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione
CID 11615992
4-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperazine-2,6-dione
CID 66084823
1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperidin-3-ol
CID 54970174
3-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 54970196
N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2-methylpropanamide
CID 35341089
4-[(2,7-dioxoazepan-1-yl)methyl]benzoic acid
CID 43446723
3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 54969654

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidine-2,5-dione (CID 54967137) is 1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1Cc1ccc(C#CCO)cc1.
What is the InChIKey of 1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidine-2,5-dione?
The InChIKey is XKKCPEOMBVJOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c16-9-1-2-11-3-5-12(6-4-11)10-15-13(17)7-8-14(15)18/h3-6,16H,7-10H2.
What are the key properties of 1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidine-2,5-dione?
1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidine-2,5-dione has a molecular weight of 243.26 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 54967137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).