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

C15H16N2O2 — CID 107578132

IUPAC1-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylpyrrolidine-2,5-dione
SMILESCc1cc(C#CCN)cc(N2C(=O)CC(C)C2=O)c1
InChIInChI=1S/C15H16N2O2/c1-10-6-12(4-3-5-16)9-13(7-10)17-14(18)8-11(2)15(17)19/h6-7,9,11H,5,8,16H2,1-2H3
InChIKeyIPTNKVWWGJHBQQ-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.20
Rot. Bonds1

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

1-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylpyrrolidine-2,5-dione (PubChem CID 107578132) has the molecular formula C15H16N2O2 and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylpyrrolidine-2,5-dione
PubChem CID107578132
Molecular FormulaC15H16N2O2
Molecular Weight256.30 g/mol
Exact Mass256.12
IUPAC Name1-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylpyrrolidine-2,5-dione
SMILESCc1cc(C#CCN)cc(N2C(=O)CC(C)C2=O)c1
InChIInChI=1S/C15H16N2O2/c1-10-6-12(4-3-5-16)9-13(7-10)17-14(18)8-11(2)15(17)19/h6-7,9,11H,5,8,16H2,1-2H3
InChIKeyIPTNKVWWGJHBQQ-UHFFFAOYSA-N
XLogP1.20
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.20
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylpyrrolidine-2,5-dione?
The IUPAC name of 1-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylpyrrolidine-2,5-dione (CID 107578132) is 1-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylpyrrolidine-2,5-dione is Cc1cc(C#CCN)cc(N2C(=O)CC(C)C2=O)c1.
What is the InChIKey of 1-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylpyrrolidine-2,5-dione?
The InChIKey is IPTNKVWWGJHBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-10-6-12(4-3-5-16)9-13(7-10)17-14(18)8-11(2)15(17)19/h6-7,9,11H,5,8,16H2,1-2H3.
What are the key properties of 1-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylpyrrolidine-2,5-dione?
1-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylpyrrolidine-2,5-dione has a molecular weight of 256.30 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 107578132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).