6-acetyl-2-(3-hydroxypropyl)benzo[de]isoquinoline-1,3-dione

C17H15NO4 — CID 2932134

IUPAC6-acetyl-2-(3-hydroxypropyl)benzo[de]isoquinoline-1,3-dione
SMILESCC(=O)c1ccc2c3c(cccc13)C(=O)N(CCCO)C2=O
InChIInChI=1S/C17H15NO4/c1-10(20)11-6-7-14-15-12(11)4-2-5-13(15)16(21)18(17(14)22)8-3-9-19/h2,4-7,19H,3,8-9H2,1H3
InChIKeyQABHFXSZMGYJGT-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.02
Rot. Bonds4

About 6-acetyl-2-(3-hydroxypropyl)benzo[de]isoquinoline-1,3-dione

6-acetyl-2-(3-hydroxypropyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 2932134) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 6-acetyl-2-(3-hydroxypropyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-acetyl-2-(3-hydroxypropyl)benzo[de]isoquinoline-1,3-dione
PubChem CID2932134
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name6-acetyl-2-(3-hydroxypropyl)benzo[de]isoquinoline-1,3-dione
SMILESCC(=O)c1ccc2c3c(cccc13)C(=O)N(CCCO)C2=O
InChIInChI=1S/C17H15NO4/c1-10(20)11-6-7-14-15-12(11)4-2-5-13(15)16(21)18(17(14)22)8-3-9-19/h2,4-7,19H,3,8-9H2,1H3
InChIKeyQABHFXSZMGYJGT-UHFFFAOYSA-N
XLogP2.02
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228
16-(4-hydroxybutyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione
CID 121309578
6-(2-hydroxyethylamino)-2-octylbenzo[de]isoquinoline-1,3-dione
CID 44787344
2-butyl-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione
CID 11674020
5-(1,3-dioxo-2-pentylbenzo[de]isoquinolin-6-yl)-16-pentyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 102021514
6-acetyl-2-(3,4-dimethylphenyl)benzo[de]isoquinoline-1,3-dione
CID 540575
6-nitro-2-(6-oxoheptyl)benzo[de]isoquinoline-1,3-dione
CID 88592122
4-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid
CID 102004284
1-(4-hydroxybutyl)benzo[cd]indol-2-one
CID 43509847
6-bromo-2-(5-bromopentyl)benzo[de]isoquinoline-1,3-dione
CID 71592235
3-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)propanoic acid
CID 58821985
6,12-bis(5-hydroxypentyl)-6,12-diazatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7,13-trione
CID 101109209

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-(3-hydroxypropyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-acetyl-2-(3-hydroxypropyl)benzo[de]isoquinoline-1,3-dione (CID 2932134) is 6-acetyl-2-(3-hydroxypropyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-acetyl-2-(3-hydroxypropyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-acetyl-2-(3-hydroxypropyl)benzo[de]isoquinoline-1,3-dione is CC(=O)c1ccc2c3c(cccc13)C(=O)N(CCCO)C2=O.
What is the InChIKey of 6-acetyl-2-(3-hydroxypropyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is QABHFXSZMGYJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-10(20)11-6-7-14-15-12(11)4-2-5-13(15)16(21)18(17(14)22)8-3-9-19/h2,4-7,19H,3,8-9H2,1H3.
What are the key properties of 6-acetyl-2-(3-hydroxypropyl)benzo[de]isoquinoline-1,3-dione?
6-acetyl-2-(3-hydroxypropyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 297.31 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-(3-hydroxypropyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 2932134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).