ethane;methanol;2-methylbenzo[de]isoquinoline-1,3-dione

C16H19NO3 — CID 91221858

IUPACethane;methanol;2-methylbenzo[de]isoquinoline-1,3-dione
SMILESCC.CN1C(=O)c2cccc3cccc(c23)C1=O.CO
InChIInChI=1S/C13H9NO2.C2H6.CH4O/c1-14-12(15)9-6-2-4-8-5-3-7-10(11(8)9)13(14)16;2*1-2/h2-7H,1H3;1-2H3;2H,1H3
InChIKeyAIUFHIJOZJSRFP-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.70
Rot. Bonds

About ethane;methanol;2-methylbenzo[de]isoquinoline-1,3-dione

ethane;methanol;2-methylbenzo[de]isoquinoline-1,3-dione (PubChem CID 91221858) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is ethane;methanol;2-methylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Nameethane;methanol;2-methylbenzo[de]isoquinoline-1,3-dione
PubChem CID91221858
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Nameethane;methanol;2-methylbenzo[de]isoquinoline-1,3-dione
SMILESCC.CN1C(=O)c2cccc3cccc(c23)C1=O.CO
InChIInChI=1S/C13H9NO2.C2H6.CH4O/c1-14-12(15)9-6-2-4-8-5-3-7-10(11(8)9)13(14)16;2*1-2/h2-7H,1H3;1-2H3;2H,1H3
InChIKeyAIUFHIJOZJSRFP-UHFFFAOYSA-N
XLogP2.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 160559905
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CID 159617958
2-(3-hydroxybutyl)benzo[de]isoquinoline-1,3-dione
CID 53348109
5-[ethyl(methyl)amino]-2-methylbenzo[de]isoquinoline-1,3-dione
CID 118488344
2-(2,3,4,5,6-pentamethylphenyl)benzo[de]isoquinoline-1,3-dione
CID 132965970
2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;ethane
CID 143501202
2-benzofuran-1,3-dione;ethane;3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
CID 167655999
2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzo[de]isoquinoline-1,3-dione
CID 102145089
methanethiol;2-methanidylbenzo[de]isoquinoline-1,3-dione;terbium
CID 58019216
methanethiol;2-methanidylbenzo[de]isoquinoline-1,3-dione;tantalum(2+)
CID 58019231
4,5-diethyl-2-methylbenzo[de]isoquinoline-1,3-dione
CID 141077925

Frequently Asked Questions

What is the IUPAC name of ethane;methanol;2-methylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of ethane;methanol;2-methylbenzo[de]isoquinoline-1,3-dione (CID 91221858) is ethane;methanol;2-methylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for ethane;methanol;2-methylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for ethane;methanol;2-methylbenzo[de]isoquinoline-1,3-dione is CC.CN1C(=O)c2cccc3cccc(c23)C1=O.CO.
What is the InChIKey of ethane;methanol;2-methylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is AIUFHIJOZJSRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO2.C2H6.CH4O/c1-14-12(15)9-6-2-4-8-5-3-7-10(11(8)9)13(14)16;2*1-2/h2-7H,1H3;1-2H3;2H,1H3.
What are the key properties of ethane;methanol;2-methylbenzo[de]isoquinoline-1,3-dione?
ethane;methanol;2-methylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 273.33 g/mol, XLogP of 2.70, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanol;2-methylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 91221858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).