2-octylquinoline-3,4-dione

C17H21NO2 — CID 75580776

IUPAC2-octylquinoline-3,4-dione
SMILESCCCCCCCCC1=Nc2ccccc2C(=O)C1=O
InChIInChI=1S/C17H21NO2/c1-2-3-4-5-6-7-12-15-17(20)16(19)13-10-8-9-11-14(13)18-15/h8-11H,2-7,12H2,1H3
InChIKeyWOTODGDVWXJDFS-UHFFFAOYSA-N
MW271.36 g/mol
LogP4.28
Rot. Bonds7

About 2-octylquinoline-3,4-dione

2-octylquinoline-3,4-dione (PubChem CID 75580776) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-octylquinoline-3,4-dione.

Molecular Properties

Compound Name2-octylquinoline-3,4-dione
PubChem CID75580776
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name2-octylquinoline-3,4-dione
SMILESCCCCCCCCC1=Nc2ccccc2C(=O)C1=O
InChIInChI=1S/C17H21NO2/c1-2-3-4-5-6-7-12-15-17(20)16(19)13-10-8-9-11-14(13)18-15/h8-11H,2-7,12H2,1H3
InChIKeyWOTODGDVWXJDFS-UHFFFAOYSA-N
XLogP4.28
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-octylquinoline-3,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-hexylthieno[2,3-b]indol-2-one
CID 102468423
hexane;bis(indazol-3-one)
CID 175089899
2-octylanthracene-9,10-dione
CID 141254876
2-heptylnaphthalene-1,4-dione
CID 3016258
2-hexylnaphthalene-1,4-dione
CID 14200725
1-decylanthracene-9,10-dione
CID 139845419
2-pentyl-1,3-benzothiazole 1-oxide
CID 70492421
1-dodecylanthracene-9,10-dione
CID 67664417
2-(3-oxoindol-2-yl)indol-3-one
CID 11858820
(3E)-1,5-didodecyl-3-(hydroxymethylidene)-1,4-benzodiazepin-2-one
CID 20731548
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070

Frequently Asked Questions

What is the IUPAC name of 2-octylquinoline-3,4-dione?
The IUPAC name of 2-octylquinoline-3,4-dione (CID 75580776) is 2-octylquinoline-3,4-dione.
What is the SMILES notation for 2-octylquinoline-3,4-dione?
The canonical SMILES for 2-octylquinoline-3,4-dione is CCCCCCCCC1=Nc2ccccc2C(=O)C1=O.
What is the InChIKey of 2-octylquinoline-3,4-dione?
The InChIKey is WOTODGDVWXJDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-2-3-4-5-6-7-12-15-17(20)16(19)13-10-8-9-11-14(13)18-15/h8-11H,2-7,12H2,1H3.
What are the key properties of 2-octylquinoline-3,4-dione?
2-octylquinoline-3,4-dione has a molecular weight of 271.36 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octylquinoline-3,4-dione is sourced from PubChem (CID 75580776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).