2-pent-3-ynylbenzo[de]isoquinoline-1,3-dione

C17H13NO2 — CID 104744030

IUPAC2-pent-3-ynylbenzo[de]isoquinoline-1,3-dione
SMILESCC#CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C17H13NO2/c1-2-3-4-11-18-16(19)13-9-5-7-12-8-6-10-14(15(12)13)17(18)20/h5-10H,4,11H2,1H3
InChIKeyUBFUEHJZDWCMNG-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.85
Rot. Bonds2

About 2-pent-3-ynylbenzo[de]isoquinoline-1,3-dione

2-pent-3-ynylbenzo[de]isoquinoline-1,3-dione (PubChem CID 104744030) has the molecular formula C17H13NO2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-pent-3-ynylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-pent-3-ynylbenzo[de]isoquinoline-1,3-dione
PubChem CID104744030
Molecular FormulaC17H13NO2
Molecular Weight263.30 g/mol
Exact Mass263.09
IUPAC Name2-pent-3-ynylbenzo[de]isoquinoline-1,3-dione
SMILESCC#CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C17H13NO2/c1-2-3-4-11-18-16(19)13-9-5-7-12-8-6-10-14(15(12)13)17(18)20/h5-10H,4,11H2,1H3
InChIKeyUBFUEHJZDWCMNG-UHFFFAOYSA-N
XLogP2.85
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-hept-5-ynylisoindole-1,3-dione
CID 145234851
2-(3-hydroxybutyl)benzo[de]isoquinoline-1,3-dione
CID 53348109
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]propyl]-dimethylazanium
CID 46888340
2-(4-aminobutyl)benzo[de]isoquinoline-1,3-dione
CID 11623143
2-[2-(propylamino)ethyl]benzo[de]isoquinoline-1,3-dione
CID 53348110
7-bromo-1-pent-3-ynylindole-2,3-dione
CID 104808154
2-[3-(2,2-dimethylpropylamino)propyl]benzo[de]isoquinoline-1,3-dione
CID 142370915
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[12-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]dodecyl]-dimethylazanium dibromide
CID 46888353
2-[3-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]hexyl-methylamino]propyl]benzo[de]isoquinoline-1,3-dione
CID 16725978
2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;ethane
CID 143501202
potassium 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethanesulfonate
CID 58332797
2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-1,3-dione
CID 3389100

Frequently Asked Questions

What is the IUPAC name of 2-pent-3-ynylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-pent-3-ynylbenzo[de]isoquinoline-1,3-dione (CID 104744030) is 2-pent-3-ynylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-pent-3-ynylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-pent-3-ynylbenzo[de]isoquinoline-1,3-dione is CC#CCCN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 2-pent-3-ynylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is UBFUEHJZDWCMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2/c1-2-3-4-11-18-16(19)13-9-5-7-12-8-6-10-14(15(12)13)17(18)20/h5-10H,4,11H2,1H3.
What are the key properties of 2-pent-3-ynylbenzo[de]isoquinoline-1,3-dione?
2-pent-3-ynylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 263.30 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pent-3-ynylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 104744030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).