4-(4-hydroxybutyl)benzo[de]isoquinoline-1,3-dione

C16H15NO3 — CID 19029930

IUPAC4-(4-hydroxybutyl)benzo[de]isoquinoline-1,3-dione
SMILESO=C1NC(=O)c2c(CCCCO)ccc3cccc1c23
InChIInChI=1S/C16H15NO3/c18-9-2-1-4-11-8-7-10-5-3-6-12-13(10)14(11)16(20)17-15(12)19/h3,5-8,18H,1-2,4,9H2,(H,17,19,20)
InChIKeyBPYNZHHUVXBVDJ-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.04
Rot. Bonds4

About 4-(4-hydroxybutyl)benzo[de]isoquinoline-1,3-dione

4-(4-hydroxybutyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 19029930) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-(4-hydroxybutyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name4-(4-hydroxybutyl)benzo[de]isoquinoline-1,3-dione
PubChem CID19029930
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name4-(4-hydroxybutyl)benzo[de]isoquinoline-1,3-dione
SMILESO=C1NC(=O)c2c(CCCCO)ccc3cccc1c23
InChIInChI=1S/C16H15NO3/c18-9-2-1-4-11-8-7-10-5-3-6-12-13(10)14(11)16(20)17-15(12)19/h3,5-8,18H,1-2,4,9H2,(H,17,19,20)
InChIKeyBPYNZHHUVXBVDJ-UHFFFAOYSA-N
XLogP2.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxybutyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 4-(4-hydroxybutyl)benzo[de]isoquinoline-1,3-dione (CID 19029930) is 4-(4-hydroxybutyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 4-(4-hydroxybutyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 4-(4-hydroxybutyl)benzo[de]isoquinoline-1,3-dione is O=C1NC(=O)c2c(CCCCO)ccc3cccc1c23.
What is the InChIKey of 4-(4-hydroxybutyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is BPYNZHHUVXBVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c18-9-2-1-4-11-8-7-10-5-3-6-12-13(10)14(11)16(20)17-15(12)19/h3,5-8,18H,1-2,4,9H2,(H,17,19,20).
What are the key properties of 4-(4-hydroxybutyl)benzo[de]isoquinoline-1,3-dione?
4-(4-hydroxybutyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 269.30 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxybutyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 19029930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).