3-bromo-3-hexyl-1H-quinoline-2,4-dione

C15H18BrNO2 — CID 10403960

IUPAC3-bromo-3-hexyl-1H-quinoline-2,4-dione
SMILESCCCCCCC1(Br)C(=O)Nc2ccccc2C1=O
InChIInChI=1S/C15H18BrNO2/c1-2-3-4-7-10-15(16)13(18)11-8-5-6-9-12(11)17-14(15)19/h5-6,8-9H,2-4,7,10H2,1H3,(H,17,19)
InChIKeyRVTRRFMXCIZAAF-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.93
Rot. Bonds5

About 3-bromo-3-hexyl-1H-quinoline-2,4-dione

3-bromo-3-hexyl-1H-quinoline-2,4-dione (PubChem CID 10403960) has the molecular formula C15H18BrNO2 and a molecular weight of 324.22 g/mol. Its IUPAC name is 3-bromo-3-hexyl-1H-quinoline-2,4-dione.

Molecular Properties

Compound Name3-bromo-3-hexyl-1H-quinoline-2,4-dione
PubChem CID10403960
Molecular FormulaC15H18BrNO2
Molecular Weight324.22 g/mol
Exact Mass323.05
IUPAC Name3-bromo-3-hexyl-1H-quinoline-2,4-dione
SMILESCCCCCCC1(Br)C(=O)Nc2ccccc2C1=O
InChIInChI=1S/C15H18BrNO2/c1-2-3-4-7-10-15(16)13(18)11-8-5-6-9-12(11)17-14(15)19/h5-6,8-9H,2-4,7,10H2,1H3,(H,17,19)
InChIKeyRVTRRFMXCIZAAF-UHFFFAOYSA-N
XLogP3.93
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-3-heptyl-1H-quinoline-2,4-dione
CID 2784364
2-hexyl-2-phenyl-1H-indol-3-one
CID 132839339
3-hydroxy-3-octyl-1H-indol-2-one
CID 83036797
(2Z)-2-(3-butyl-3-hydroxy-2-oxo-1H-quinolin-4-ylidene)acetic acid
CID 177489818
(3R)-3-benzyl-3-fluoro-1H-quinoline-2,4-dione
CID 825188
3-butyl-3-hydroxy-1H-indol-2-one
CID 15744776
9,9-didecylfluorene
CID 5135289
9,9-di(docosyl)fluorene
CID 22568526
(2R)-2-octadecyl-1,2-dihydroindol-3-one
CID 162846310
(3Z)-3-(1-hexylsulfonylpentylidene)-1H-indol-2-one
CID 102578633
3-decyl-3-methyl-2-benzofuran-1-one
CID 139663911
3-hexyl-1,3-dihydroindol-2-one
CID 106986515

Frequently Asked Questions

What is the IUPAC name of 3-bromo-3-hexyl-1H-quinoline-2,4-dione?
The IUPAC name of 3-bromo-3-hexyl-1H-quinoline-2,4-dione (CID 10403960) is 3-bromo-3-hexyl-1H-quinoline-2,4-dione.
What is the SMILES notation for 3-bromo-3-hexyl-1H-quinoline-2,4-dione?
The canonical SMILES for 3-bromo-3-hexyl-1H-quinoline-2,4-dione is CCCCCCC1(Br)C(=O)Nc2ccccc2C1=O.
What is the InChIKey of 3-bromo-3-hexyl-1H-quinoline-2,4-dione?
The InChIKey is RVTRRFMXCIZAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO2/c1-2-3-4-7-10-15(16)13(18)11-8-5-6-9-12(11)17-14(15)19/h5-6,8-9H,2-4,7,10H2,1H3,(H,17,19).
What are the key properties of 3-bromo-3-hexyl-1H-quinoline-2,4-dione?
3-bromo-3-hexyl-1H-quinoline-2,4-dione has a molecular weight of 324.22 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3-hexyl-1H-quinoline-2,4-dione is sourced from PubChem (CID 10403960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).