2-hydroxy-4-propoxybenzo[de]isoquinoline-1,3-dione

C15H13NO4 — CID 163206395

IUPAC2-hydroxy-4-propoxybenzo[de]isoquinoline-1,3-dione
SMILESCCCOc1ccc2cccc3c2c1C(=O)N(O)C3=O
InChIInChI=1S/C15H13NO4/c1-2-8-20-11-7-6-9-4-3-5-10-12(9)13(11)15(18)16(19)14(10)17/h3-7,19H,2,8H2,1H3
InChIKeyKNJKUHFKBRQLMD-UHFFFAOYSA-N
MW271.27 g/mol
LogP2.61
Rot. Bonds3

About 2-hydroxy-4-propoxybenzo[de]isoquinoline-1,3-dione

2-hydroxy-4-propoxybenzo[de]isoquinoline-1,3-dione (PubChem CID 163206395) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is 2-hydroxy-4-propoxybenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-hydroxy-4-propoxybenzo[de]isoquinoline-1,3-dione
PubChem CID163206395
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name2-hydroxy-4-propoxybenzo[de]isoquinoline-1,3-dione
SMILESCCCOc1ccc2cccc3c2c1C(=O)N(O)C3=O
InChIInChI=1S/C15H13NO4/c1-2-8-20-11-7-6-9-4-3-5-10-12(9)13(11)15(18)16(19)14(10)17/h3-7,19H,2,8H2,1H3
InChIKeyKNJKUHFKBRQLMD-UHFFFAOYSA-N
XLogP2.61
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

gadolinium;2-hydroxybenzo[de]isoquinoline-1,3-dione
CID 174736073
2-propoxybenzo[de]isoquinoline-1,3-dione
CID 20686261
2-hydroxy-4-propoxyindene-1,3-dione
CID 139638106
3-propoxyphenalen-1-one
CID 2825197
2-hydroxyisoindole-1,3-dione;propane
CID 143899638
8-benzyl-2-propoxynaphthalen-1-ol
CID 19022402
1-propoxybenzo[a]anthracene
CID 172691027
2-(4-butoxyphenyl)benzo[de]isoquinoline-1,3-dione
CID 3613062
1-(2-propoxynaphthalen-1-yl)butan-1-one
CID 82263091
8-(8-amino-2-octoxynaphthalen-1-yl)-7-octoxynaphthalen-1-amine
CID 101457944
2-hydroxy-4-methylisoindole-1,3-dione
CID 15893222
1-ethyl-2-propoxynaphthalene
CID 129259410

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-propoxybenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-hydroxy-4-propoxybenzo[de]isoquinoline-1,3-dione (CID 163206395) is 2-hydroxy-4-propoxybenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-hydroxy-4-propoxybenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-hydroxy-4-propoxybenzo[de]isoquinoline-1,3-dione is CCCOc1ccc2cccc3c2c1C(=O)N(O)C3=O.
What is the InChIKey of 2-hydroxy-4-propoxybenzo[de]isoquinoline-1,3-dione?
The InChIKey is KNJKUHFKBRQLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c1-2-8-20-11-7-6-9-4-3-5-10-12(9)13(11)15(18)16(19)14(10)17/h3-7,19H,2,8H2,1H3.
What are the key properties of 2-hydroxy-4-propoxybenzo[de]isoquinoline-1,3-dione?
2-hydroxy-4-propoxybenzo[de]isoquinoline-1,3-dione has a molecular weight of 271.27 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-propoxybenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 163206395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).