6-(2-cyclopenta-2,4-dien-1-ylethynyl)-2-methylbenzo[de]isoquinoline-1,3-dione

C20H13NO2 — CID 101266456

IUPAC6-(2-cyclopenta-2,4-dien-1-ylethynyl)-2-methylbenzo[de]isoquinoline-1,3-dione
SMILESCN1C(=O)c2cccc3c(C#CC4C=CC=C4)ccc(c23)C1=O
InChIInChI=1S/C20H13NO2/c1-21-19(22)16-8-4-7-15-14(10-9-13-5-2-3-6-13)11-12-17(18(15)16)20(21)23/h2-8,11-13H,1H3
InChIKeySKGXWRLEMGTZPE-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.16
Rot. Bonds

About 6-(2-cyclopenta-2,4-dien-1-ylethynyl)-2-methylbenzo[de]isoquinoline-1,3-dione

6-(2-cyclopenta-2,4-dien-1-ylethynyl)-2-methylbenzo[de]isoquinoline-1,3-dione (PubChem CID 101266456) has the molecular formula C20H13NO2 and a molecular weight of 299.33 g/mol. Its IUPAC name is 6-(2-cyclopenta-2,4-dien-1-ylethynyl)-2-methylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-(2-cyclopenta-2,4-dien-1-ylethynyl)-2-methylbenzo[de]isoquinoline-1,3-dione
PubChem CID101266456
Molecular FormulaC20H13NO2
Molecular Weight299.33 g/mol
Exact Mass299.09
IUPAC Name6-(2-cyclopenta-2,4-dien-1-ylethynyl)-2-methylbenzo[de]isoquinoline-1,3-dione
SMILESCN1C(=O)c2cccc3c(C#CC4C=CC=C4)ccc(c23)C1=O
InChIInChI=1S/C20H13NO2/c1-21-19(22)16-8-4-7-15-14(10-9-13-5-2-3-6-13)11-12-17(18(15)16)20(21)23/h2-8,11-13H,1H3
InChIKeySKGXWRLEMGTZPE-UHFFFAOYSA-N
XLogP3.16
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.16
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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Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclopenta-2,4-dien-1-ylethynyl)-2-methylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-(2-cyclopenta-2,4-dien-1-ylethynyl)-2-methylbenzo[de]isoquinoline-1,3-dione (CID 101266456) is 6-(2-cyclopenta-2,4-dien-1-ylethynyl)-2-methylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-(2-cyclopenta-2,4-dien-1-ylethynyl)-2-methylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-(2-cyclopenta-2,4-dien-1-ylethynyl)-2-methylbenzo[de]isoquinoline-1,3-dione is CN1C(=O)c2cccc3c(C#CC4C=CC=C4)ccc(c23)C1=O.
What is the InChIKey of 6-(2-cyclopenta-2,4-dien-1-ylethynyl)-2-methylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is SKGXWRLEMGTZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO2/c1-21-19(22)16-8-4-7-15-14(10-9-13-5-2-3-6-13)11-12-17(18(15)16)20(21)23/h2-8,11-13H,1H3.
What are the key properties of 6-(2-cyclopenta-2,4-dien-1-ylethynyl)-2-methylbenzo[de]isoquinoline-1,3-dione?
6-(2-cyclopenta-2,4-dien-1-ylethynyl)-2-methylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 299.33 g/mol, XLogP of 3.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclopenta-2,4-dien-1-ylethynyl)-2-methylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 101266456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).