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

C16H17NO3 — CID 61036688

IUPAC1-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-methylpyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)CC(C)C2=O)c(C#CCCO)c1
InChIInChI=1S/C16H17NO3/c1-11-6-7-14(13(9-11)5-3-4-8-18)17-15(19)10-12(2)16(17)20/h6-7,9,12,18H,4,8,10H2,1-2H3
InChIKeyNRRFPDXOARLKHV-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.63
Rot. Bonds2

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

1-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-methylpyrrolidine-2,5-dione (PubChem CID 61036688) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-methylpyrrolidine-2,5-dione
PubChem CID61036688
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name1-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-methylpyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)CC(C)C2=O)c(C#CCCO)c1
InChIInChI=1S/C16H17NO3/c1-11-6-7-14(13(9-11)5-3-4-8-18)17-15(19)10-12(2)16(17)20/h6-7,9,12,18H,4,8,10H2,1-2H3
InChIKeyNRRFPDXOARLKHV-UHFFFAOYSA-N
XLogP1.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.63
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-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 103500812
1-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]pyrrolidine-2,5-dione
CID 60813664
1-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-4-methylpiperidine-2,6-dione
CID 62966319
4-[5-methyl-2-(3-methylpyrrolidin-1-yl)sulfonylphenyl]but-3-yn-1-ol
CID 61224685
1-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-4-methylpiperidine-2,6-dione
CID 104781092
(3S)-3-methyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 124672804
4-(2,4-dimethylphenyl)but-3-yn-1-ol
CID 60801281
2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzonitrile
CID 55139505
1-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-methylpiperidine-2,6-dione
CID 82766288
1-(2-chloro-4-hydroxyphenyl)-3-methylpyrrolidine-2,5-dione
CID 64787181
N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]cyclopropanecarboxamide
CID 60804593
3-[2-(4-hydroxybut-1-ynyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64836768

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-methylpyrrolidine-2,5-dione?
The IUPAC name of 1-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-methylpyrrolidine-2,5-dione (CID 61036688) is 1-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-methylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-methylpyrrolidine-2,5-dione is Cc1ccc(N2C(=O)CC(C)C2=O)c(C#CCCO)c1.
What is the InChIKey of 1-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-methylpyrrolidine-2,5-dione?
The InChIKey is NRRFPDXOARLKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11-6-7-14(13(9-11)5-3-4-8-18)17-15(19)10-12(2)16(17)20/h6-7,9,12,18H,4,8,10H2,1-2H3.
What are the key properties of 1-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-methylpyrrolidine-2,5-dione?
1-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-methylpyrrolidine-2,5-dione has a molecular weight of 271.32 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 61036688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).