3-(3,4-dihydro-1H-isochromen-4-ylamino)-1-methylpyrrolidine-2,5-dione

C14H16N2O3 — CID 107149445

IUPAC3-(3,4-dihydro-1H-isochromen-4-ylamino)-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)CC(NC2COCc3ccccc32)C1=O
InChIInChI=1S/C14H16N2O3/c1-16-13(17)6-11(14(16)18)15-12-8-19-7-9-4-2-3-5-10(9)12/h2-5,11-12,15H,6-8H2,1H3
InChIKeyWKGJHZJWORFMGV-UHFFFAOYSA-N
MW260.29 g/mol
LogP0.60
Rot. Bonds2

About 3-(3,4-dihydro-1H-isochromen-4-ylamino)-1-methylpyrrolidine-2,5-dione

3-(3,4-dihydro-1H-isochromen-4-ylamino)-1-methylpyrrolidine-2,5-dione (PubChem CID 107149445) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isochromen-4-ylamino)-1-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isochromen-4-ylamino)-1-methylpyrrolidine-2,5-dione
PubChem CID107149445
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-(3,4-dihydro-1H-isochromen-4-ylamino)-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)CC(NC2COCc3ccccc32)C1=O
InChIInChI=1S/C14H16N2O3/c1-16-13(17)6-11(14(16)18)15-12-8-19-7-9-4-2-3-5-10(9)12/h2-5,11-12,15H,6-8H2,1H3
InChIKeyWKGJHZJWORFMGV-UHFFFAOYSA-N
XLogP0.60
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isochromen-4-ylamino)-1-methylpyrrolidine-2,5-dione?
The IUPAC name of 3-(3,4-dihydro-1H-isochromen-4-ylamino)-1-methylpyrrolidine-2,5-dione (CID 107149445) is 3-(3,4-dihydro-1H-isochromen-4-ylamino)-1-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(3,4-dihydro-1H-isochromen-4-ylamino)-1-methylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(3,4-dihydro-1H-isochromen-4-ylamino)-1-methylpyrrolidine-2,5-dione is CN1C(=O)CC(NC2COCc3ccccc32)C1=O.
What is the InChIKey of 3-(3,4-dihydro-1H-isochromen-4-ylamino)-1-methylpyrrolidine-2,5-dione?
The InChIKey is WKGJHZJWORFMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-16-13(17)6-11(14(16)18)15-12-8-19-7-9-4-2-3-5-10(9)12/h2-5,11-12,15H,6-8H2,1H3.
What are the key properties of 3-(3,4-dihydro-1H-isochromen-4-ylamino)-1-methylpyrrolidine-2,5-dione?
3-(3,4-dihydro-1H-isochromen-4-ylamino)-1-methylpyrrolidine-2,5-dione has a molecular weight of 260.29 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isochromen-4-ylamino)-1-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 107149445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).