4-hexyl-2-hydroxy-4H-isoquinoline-1,3-dione

C15H19NO3 — CID 51041923

IUPAC4-hexyl-2-hydroxy-4H-isoquinoline-1,3-dione
SMILESCCCCCCC1C(=O)N(O)C(=O)c2ccccc21
InChIInChI=1S/C15H19NO3/c1-2-3-4-5-9-12-11-8-6-7-10-13(11)15(18)16(19)14(12)17/h6-8,10,12,19H,2-5,9H2,1H3
InChIKeyLEANBBGZZYYHQO-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.11
Rot. Bonds5

About 4-hexyl-2-hydroxy-4H-isoquinoline-1,3-dione

4-hexyl-2-hydroxy-4H-isoquinoline-1,3-dione (PubChem CID 51041923) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-hexyl-2-hydroxy-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name4-hexyl-2-hydroxy-4H-isoquinoline-1,3-dione
PubChem CID51041923
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name4-hexyl-2-hydroxy-4H-isoquinoline-1,3-dione
SMILESCCCCCCC1C(=O)N(O)C(=O)c2ccccc21
InChIInChI=1S/C15H19NO3/c1-2-3-4-5-9-12-11-8-6-7-10-13(11)15(18)16(19)14(12)17/h6-8,10,12,19H,2-5,9H2,1H3
InChIKeyLEANBBGZZYYHQO-UHFFFAOYSA-N
XLogP3.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hexyl-2-hydroxy-4H-isoquinoline-1,3-dione?
The IUPAC name of 4-hexyl-2-hydroxy-4H-isoquinoline-1,3-dione (CID 51041923) is 4-hexyl-2-hydroxy-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 4-hexyl-2-hydroxy-4H-isoquinoline-1,3-dione?
The canonical SMILES for 4-hexyl-2-hydroxy-4H-isoquinoline-1,3-dione is CCCCCCC1C(=O)N(O)C(=O)c2ccccc21.
What is the InChIKey of 4-hexyl-2-hydroxy-4H-isoquinoline-1,3-dione?
The InChIKey is LEANBBGZZYYHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-2-3-4-5-9-12-11-8-6-7-10-13(11)15(18)16(19)14(12)17/h6-8,10,12,19H,2-5,9H2,1H3.
What are the key properties of 4-hexyl-2-hydroxy-4H-isoquinoline-1,3-dione?
4-hexyl-2-hydroxy-4H-isoquinoline-1,3-dione has a molecular weight of 261.32 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-2-hydroxy-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 51041923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).