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

C14H17NO3 — CID 51041922

IUPAC2-hydroxy-4-pentyl-4H-isoquinoline-1,3-dione
SMILESCCCCCC1C(=O)N(O)C(=O)c2ccccc21
InChIInChI=1S/C14H17NO3/c1-2-3-4-8-11-10-7-5-6-9-12(10)14(17)15(18)13(11)16/h5-7,9,11,18H,2-4,8H2,1H3
InChIKeyGFXJHHWGXXPQPP-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.72
Rot. Bonds4

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

2-hydroxy-4-pentyl-4H-isoquinoline-1,3-dione (PubChem CID 51041922) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-hydroxy-4-pentyl-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-hydroxy-4-pentyl-4H-isoquinoline-1,3-dione
PubChem CID51041922
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-hydroxy-4-pentyl-4H-isoquinoline-1,3-dione
SMILESCCCCCC1C(=O)N(O)C(=O)c2ccccc21
InChIInChI=1S/C14H17NO3/c1-2-3-4-8-11-10-7-5-6-9-12(10)14(17)15(18)13(11)16/h5-7,9,11,18H,2-4,8H2,1H3
InChIKeyGFXJHHWGXXPQPP-UHFFFAOYSA-N
XLogP2.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.72
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 2-hydroxy-4-pentyl-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-hydroxy-4-pentyl-4H-isoquinoline-1,3-dione (CID 51041922) is 2-hydroxy-4-pentyl-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-hydroxy-4-pentyl-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-hydroxy-4-pentyl-4H-isoquinoline-1,3-dione is CCCCCC1C(=O)N(O)C(=O)c2ccccc21.
What is the InChIKey of 2-hydroxy-4-pentyl-4H-isoquinoline-1,3-dione?
The InChIKey is GFXJHHWGXXPQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-2-3-4-8-11-10-7-5-6-9-12(10)14(17)15(18)13(11)16/h5-7,9,11,18H,2-4,8H2,1H3.
What are the key properties of 2-hydroxy-4-pentyl-4H-isoquinoline-1,3-dione?
2-hydroxy-4-pentyl-4H-isoquinoline-1,3-dione has a molecular weight of 247.29 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-pentyl-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 51041922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).