1-but-3-ynyl-7,8-dihydro-6H-quinoline-2,5-dione

C13H13NO2 — CID 81107885

IUPAC1-but-3-ynyl-7,8-dihydro-6H-quinoline-2,5-dione
SMILESC#CCCn1c2c(ccc1=O)C(=O)CCC2
InChIInChI=1S/C13H13NO2/c1-2-3-9-14-11-5-4-6-12(15)10(11)7-8-13(14)16/h1,7-8H,3-6,9H2
InChIKeyGHIASVQCAMBZRN-UHFFFAOYSA-N
MW215.25 g/mol
LogP1.39
Rot. Bonds2

About 1-but-3-ynyl-7,8-dihydro-6H-quinoline-2,5-dione

1-but-3-ynyl-7,8-dihydro-6H-quinoline-2,5-dione (PubChem CID 81107885) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 1-but-3-ynyl-7,8-dihydro-6H-quinoline-2,5-dione.

Molecular Properties

Compound Name1-but-3-ynyl-7,8-dihydro-6H-quinoline-2,5-dione
PubChem CID81107885
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name1-but-3-ynyl-7,8-dihydro-6H-quinoline-2,5-dione
SMILESC#CCCn1c2c(ccc1=O)C(=O)CCC2
InChIInChI=1S/C13H13NO2/c1-2-3-9-14-11-5-4-6-12(15)10(11)7-8-13(14)16/h1,7-8H,3-6,9H2
InChIKeyGHIASVQCAMBZRN-UHFFFAOYSA-N
XLogP1.39
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynyl-7,8-dihydro-6H-quinoline-2,5-dione?
The IUPAC name of 1-but-3-ynyl-7,8-dihydro-6H-quinoline-2,5-dione (CID 81107885) is 1-but-3-ynyl-7,8-dihydro-6H-quinoline-2,5-dione.
What is the SMILES notation for 1-but-3-ynyl-7,8-dihydro-6H-quinoline-2,5-dione?
The canonical SMILES for 1-but-3-ynyl-7,8-dihydro-6H-quinoline-2,5-dione is C#CCCn1c2c(ccc1=O)C(=O)CCC2.
What is the InChIKey of 1-but-3-ynyl-7,8-dihydro-6H-quinoline-2,5-dione?
The InChIKey is GHIASVQCAMBZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-2-3-9-14-11-5-4-6-12(15)10(11)7-8-13(14)16/h1,7-8H,3-6,9H2.
What are the key properties of 1-but-3-ynyl-7,8-dihydro-6H-quinoline-2,5-dione?
1-but-3-ynyl-7,8-dihydro-6H-quinoline-2,5-dione has a molecular weight of 215.25 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynyl-7,8-dihydro-6H-quinoline-2,5-dione is sourced from PubChem (CID 81107885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).