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

C14H13NO3 — CID 60813664

IUPAC1-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)CCC2=O)c(C#CCO)c1
InChIInChI=1S/C14H13NO3/c1-10-4-5-12(11(9-10)3-2-8-16)15-13(17)6-7-14(15)18/h4-5,9,16H,6-8H2,1H3
InChIKeyYDOXOMPUSBJASP-UHFFFAOYSA-N
MW243.26 g/mol
LogP0.99
Rot. Bonds1

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

1-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]pyrrolidine-2,5-dione (PubChem CID 60813664) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 1-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]pyrrolidine-2,5-dione
PubChem CID60813664
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name1-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)CCC2=O)c(C#CCO)c1
InChIInChI=1S/C14H13NO3/c1-10-4-5-12(11(9-10)3-2-8-16)15-13(17)6-7-14(15)18/h4-5,9,16H,6-8H2,1H3
InChIKeyYDOXOMPUSBJASP-UHFFFAOYSA-N
XLogP0.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.99
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

3-[2-(1,1-dioxothiazinan-2-yl)-5-methylphenyl]prop-2-yn-1-ol
CID 116816620
1-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-methylpyrrolidine-2,5-dione
CID 61036688
1-[2-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione
CID 60813661
1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]azepan-2-one
CID 82766141
1-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]piperidine-2,6-dione
CID 60813326
2-(3-hydroxyprop-1-ynyl)-4-methylbenzonitrile
CID 169485052
3-(5-methyl-2-morpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol
CID 60822863
4-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]morpholine-3,5-dione
CID 61327819
3-(2-bromo-4-methylphenyl)prop-2-yn-1-ol
CID 169485829
1-(2-amino-5-methylphenyl)pyrrolidine-2,5-dione
CID 112557668
4-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1H-1,2,4-triazol-5-one
CID 107410704
1-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]pyrrolidine-2,5-dione
CID 54922840

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]pyrrolidine-2,5-dione (CID 60813664) is 1-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]pyrrolidine-2,5-dione is Cc1ccc(N2C(=O)CCC2=O)c(C#CCO)c1.
What is the InChIKey of 1-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]pyrrolidine-2,5-dione?
The InChIKey is YDOXOMPUSBJASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c1-10-4-5-12(11(9-10)3-2-8-16)15-13(17)6-7-14(15)18/h4-5,9,16H,6-8H2,1H3.
What are the key properties of 1-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]pyrrolidine-2,5-dione?
1-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]pyrrolidine-2,5-dione has a molecular weight of 243.26 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 60813664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).