2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione

C16H15NO3 — CID 7472002

IUPAC2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione
SMILESCC[C@@H](CO)N1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C16H15NO3/c1-2-11(9-18)17-15(19)12-7-3-5-10-6-4-8-13(14(10)12)16(17)20/h3-8,11,18H,2,9H2,1H3/t11-/m0/s1
InChIKeyAMQUOGIQAXFOJS-NSHDSACASA-N
MW269.30 g/mol
LogP2.21
Rot. Bonds3

About 2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione

2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione (PubChem CID 7472002) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione
PubChem CID7472002
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione
SMILESCC[C@@H](CO)N1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C16H15NO3/c1-2-11(9-18)17-15(19)12-7-3-5-10-6-4-8-13(14(10)12)16(17)20/h3-8,11,18H,2,9H2,1H3/t11-/m0/s1
InChIKeyAMQUOGIQAXFOJS-NSHDSACASA-N
XLogP2.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione with MolForge

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Related Compounds

2-(1-aminopentan-3-yl)benzo[de]isoquinoline-1,3-dione
CID 62651428
6-chloro-2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione
CID 95988055
1-butan-2-ylbenzo[cd]indol-2-one
CID 155006053
5-bromo-2-(1-hydroxybutan-2-yl)isoindole-1,3-dione
CID 61208289
2-(1-hydroxybutan-2-yl)-5-[2-(1-hydroxybutan-2-yl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 12006910
2-(1-hydroperoxy-2-methoxyethyl)benzo[de]isoquinoline-1,3-dione
CID 87118101
carbanide;2-[(2S)-1,1-dihydroxy-3,3-dimethylbutan-2-yl]benzo[de]isoquinoline-1,3-dione;bis(rhodium(3+))
CID 134939326
2-(1-hydroxyoctadecan-2-yl)isoindole-1,3-dione
CID 15354128
2-(1,1-dihydroxy-3,3-dimethylbutan-2-yl)benzo[de]isoquinoline-1,3-dione;bis(rhodium)
CID 134846701
ethane;methanol;2-methylbenzo[de]isoquinoline-1,3-dione
CID 91221858
2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzo[de]isoquinoline-1,3-dione
CID 102145089
2-(3-hydroxybutyl)benzo[de]isoquinoline-1,3-dione
CID 53348109

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione (CID 7472002) is 2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione is CC[C@@H](CO)N1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is AMQUOGIQAXFOJS-NSHDSACASA-N. The full InChI is InChI=1S/C16H15NO3/c1-2-11(9-18)17-15(19)12-7-3-5-10-6-4-8-13(14(10)12)16(17)20/h3-8,11,18H,2,9H2,1H3/t11-/m0/s1.
What are the key properties of 2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione?
2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 269.30 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 7472002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).