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

C18H14N2O2 — CID 130771607

IUPAC2-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]isoindole-1,3-dione
SMILESCc1ccc(C#CCN)c(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H14N2O2/c1-12-8-9-13(5-4-10-19)16(11-12)20-17(21)14-6-2-3-7-15(14)18(20)22/h2-3,6-9,11H,10,19H2,1H3
InChIKeyGYBBRAUTKQVPJO-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.11
Rot. Bonds1

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

2-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]isoindole-1,3-dione (PubChem CID 130771607) has the molecular formula C18H14N2O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]isoindole-1,3-dione
PubChem CID130771607
Molecular FormulaC18H14N2O2
Molecular Weight290.32 g/mol
Exact Mass290.11
IUPAC Name2-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]isoindole-1,3-dione
SMILESCc1ccc(C#CCN)c(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H14N2O2/c1-12-8-9-13(5-4-10-19)16(11-12)20-17(21)14-6-2-3-7-15(14)18(20)22/h2-3,6-9,11H,10,19H2,1H3
InChIKeyGYBBRAUTKQVPJO-UHFFFAOYSA-N
XLogP2.11
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.11
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

2-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]isoindole-1,3-dione
CID 130674400
1-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-methylpiperidine-2,6-dione
CID 82766288
2-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]isoindole-1,3-dione
CID 130744616
1-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]pyrrolidin-2-one
CID 82766601
2-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]isoindole-1,3-dione
CID 130744613
2-(2-ethoxy-4-methylphenyl)isoindole-1,3-dione
CID 58758682
1-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-4-methylpyridin-2-one
CID 62962137
2-[2-(difluoromethoxy)-5-methylphenyl]isoindole-1,3-dione
CID 168517756
2-(2-fluoro-4-methylphenyl)isoquinoline-1,3,4-trione
CID 101438443
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]propane-1-sulfonamide
CID 82766679
N-[2-(1,3-dioxoisoindol-2-yl)-4-methylphenyl]-2-methylpropanamide
CID 168516887
2-[2-(1-aminoethyl)phenyl]-5-methylisoindole-1,3-dione
CID 43653732

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]isoindole-1,3-dione (CID 130771607) is 2-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]isoindole-1,3-dione is Cc1ccc(C#CCN)c(N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]isoindole-1,3-dione?
The InChIKey is GYBBRAUTKQVPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2/c1-12-8-9-13(5-4-10-19)16(11-12)20-17(21)14-6-2-3-7-15(14)18(20)22/h2-3,6-9,11H,10,19H2,1H3.
What are the key properties of 2-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]isoindole-1,3-dione?
2-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]isoindole-1,3-dione has a molecular weight of 290.32 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]isoindole-1,3-dione is sourced from PubChem (CID 130771607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).