1-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]pyrrolidine-2,5-dione

C15H15NO3 — CID 54922840

IUPAC1-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]pyrrolidine-2,5-dione
SMILESCc1cc(N2C(=O)CCC2=O)ccc1C#CCCO
InChIInChI=1S/C15H15NO3/c1-11-10-13(16-14(18)7-8-15(16)19)6-5-12(11)4-2-3-9-17/h5-6,10,17H,3,7-9H2,1H3
InChIKeyKQMDZAGJOBFJIV-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.38
Rot. Bonds2

About 1-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]pyrrolidine-2,5-dione

1-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]pyrrolidine-2,5-dione (PubChem CID 54922840) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 1-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]pyrrolidine-2,5-dione
PubChem CID54922840
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name1-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]pyrrolidine-2,5-dione
SMILESCc1cc(N2C(=O)CCC2=O)ccc1C#CCCO
InChIInChI=1S/C15H15NO3/c1-11-10-13(16-14(18)7-8-15(16)19)6-5-12(11)4-2-3-9-17/h5-6,10,17H,3,7-9H2,1H3
InChIKeyKQMDZAGJOBFJIV-UHFFFAOYSA-N
XLogP1.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.38
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-(4-hydroxybut-1-ynyl)-3-methylphenyl]azepane-2,7-dione
CID 60813007
1-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]piperidine-2,6-dione
CID 60813326
4-(2,4-dimethylphenyl)but-3-yn-1-ol
CID 60801281
1-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-4-methylpiperidine-2,6-dione
CID 104781092
1-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 103500871
3-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 104781081
2-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]isoindole-1,3-dione
CID 130674400
N-ethyl-4-(4-hydroxybut-1-ynyl)-3-methylbenzamide
CID 113396880
N-cyclopropyl-4-(4-hydroxybut-1-ynyl)-3-methylbenzenesulfonamide
CID 54926200
1-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]pyrrolidine-2,5-dione
CID 60813664
4-(4-cyclohexyloxy-2-methylphenyl)but-3-yn-1-ol
CID 83134165
4-(4-hydroxybut-1-ynyl)-3-methyl-N-(2-methylcyclopropyl)benzenesulfonamide
CID 62410175

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]pyrrolidine-2,5-dione (CID 54922840) is 1-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]pyrrolidine-2,5-dione is Cc1cc(N2C(=O)CCC2=O)ccc1C#CCCO.
What is the InChIKey of 1-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]pyrrolidine-2,5-dione?
The InChIKey is KQMDZAGJOBFJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-11-10-13(16-14(18)7-8-15(16)19)6-5-12(11)4-2-3-9-17/h5-6,10,17H,3,7-9H2,1H3.
What are the key properties of 1-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]pyrrolidine-2,5-dione?
1-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]pyrrolidine-2,5-dione has a molecular weight of 257.29 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 54922840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).