5-hydroxy-6-octylquinoline-7,8-dione

C17H21NO3 — CID 608651

IUPAC5-hydroxy-6-octylquinoline-7,8-dione
SMILESCCCCCCCCC1=C(O)c2cccnc2C(=O)C1=O
InChIInChI=1S/C17H21NO3/c1-2-3-4-5-6-7-9-13-15(19)12-10-8-11-18-14(12)17(21)16(13)20/h8,10-11,19H,2-7,9H2,1H3
InChIKeyQCHUMDPSHDHHBQ-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.87
Rot. Bonds7

About 5-hydroxy-6-octylquinoline-7,8-dione

5-hydroxy-6-octylquinoline-7,8-dione (PubChem CID 608651) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 5-hydroxy-6-octylquinoline-7,8-dione.

Molecular Properties

Compound Name5-hydroxy-6-octylquinoline-7,8-dione
PubChem CID608651
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name5-hydroxy-6-octylquinoline-7,8-dione
SMILESCCCCCCCCC1=C(O)c2cccnc2C(=O)C1=O
InChIInChI=1S/C17H21NO3/c1-2-3-4-5-6-7-9-13-15(19)12-10-8-11-18-14(12)17(21)16(13)20/h8,10-11,19H,2-7,9H2,1H3
InChIKeyQCHUMDPSHDHHBQ-UHFFFAOYSA-N
XLogP3.87
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 21325238
4,7-phenanthroline-5,6-dione
CID 6764
2,5-dihydroxy-3-tetradecylcyclohexa-2,5-diene-1,4-dione
CID 118733905
2-bromo-3-heptyl-5-hydroxynaphthalene-1,4-dione
CID 3829519
2,3-dibutylinden-1-one
CID 10657817
2-dodecyl-3-ethylpyridine
CID 160514040
2-hexyl-3-methylpyridine;methanesulfonic acid
CID 174850851
9-(4-chlorophenyl)-4-hydroxy-3-undecylacridine-1,2-dione
CID 171342412
2-pyridin-2-yl-3-tetradecylpyridine
CID 69057571
2-nonylpyrimidine
CID 23297050
[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] nonanoate
CID 45487241
3-heptyl-2-methylpyridine
CID 134369519

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-octylquinoline-7,8-dione?
The IUPAC name of 5-hydroxy-6-octylquinoline-7,8-dione (CID 608651) is 5-hydroxy-6-octylquinoline-7,8-dione.
What is the SMILES notation for 5-hydroxy-6-octylquinoline-7,8-dione?
The canonical SMILES for 5-hydroxy-6-octylquinoline-7,8-dione is CCCCCCCCC1=C(O)c2cccnc2C(=O)C1=O.
What is the InChIKey of 5-hydroxy-6-octylquinoline-7,8-dione?
The InChIKey is QCHUMDPSHDHHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-2-3-4-5-6-7-9-13-15(19)12-10-8-11-18-14(12)17(21)16(13)20/h8,10-11,19H,2-7,9H2,1H3.
What are the key properties of 5-hydroxy-6-octylquinoline-7,8-dione?
5-hydroxy-6-octylquinoline-7,8-dione has a molecular weight of 287.36 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-octylquinoline-7,8-dione is sourced from PubChem (CID 608651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).