2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzo[de]isoquinoline-1,3-dione

C16H15NO5 — CID 102145089

IUPAC2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1C(CO)(CO)CO
InChIInChI=1S/C16H15NO5/c18-7-16(8-19,9-20)17-14(21)11-5-1-3-10-4-2-6-12(13(10)11)15(17)22/h1-6,18-20H,7-9H2
InChIKeyAIKRMNSUYKDIQV-UHFFFAOYSA-N
MW301.30 g/mol
LogP0.15
Rot. Bonds4

About 2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzo[de]isoquinoline-1,3-dione

2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzo[de]isoquinoline-1,3-dione (PubChem CID 102145089) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is 2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzo[de]isoquinoline-1,3-dione
PubChem CID102145089
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1C(CO)(CO)CO
InChIInChI=1S/C16H15NO5/c18-7-16(8-19,9-20)17-14(21)11-5-1-3-10-4-2-6-12(13(10)11)15(17)22/h1-6,18-20H,7-9H2
InChIKeyAIKRMNSUYKDIQV-UHFFFAOYSA-N
XLogP0.15
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-amino-2-methylpropan-2-yl)benzo[de]isoquinoline-1,3-dione
CID 63194158
gadolinium;2-hydroxybenzo[de]isoquinoline-1,3-dione
CID 174736073
ethane;methanol;2-methylbenzo[de]isoquinoline-1,3-dione
CID 91221858
2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione
CID 7472002
2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]pyrrolo[3,4-c]pyridine-1,3-dione
CID 107849840
2-[3-(hydroxymethyl)phenyl]benzo[de]isoquinoline-1,3-dione
CID 102469897
carbanide;2-[(2S)-1,1-dihydroxy-3,3-dimethylbutan-2-yl]benzo[de]isoquinoline-1,3-dione;bis(rhodium(3+))
CID 134939326
2-(3-hydroxybutyl)benzo[de]isoquinoline-1,3-dione
CID 53348109
methanethiol;2-methanidylbenzo[de]isoquinoline-1,3-dione;terbium
CID 58019216
methanethiol;2-methanidylbenzo[de]isoquinoline-1,3-dione;tantalum(2+)
CID 58019231
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-hydroxypropanoic acid
CID 66166093
2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methylideneisoindol-1-one
CID 107866906

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzo[de]isoquinoline-1,3-dione (CID 102145089) is 2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1C(CO)(CO)CO.
What is the InChIKey of 2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is AIKRMNSUYKDIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5/c18-7-16(8-19,9-20)17-14(21)11-5-1-3-10-4-2-6-12(13(10)11)15(17)22/h1-6,18-20H,7-9H2.
What are the key properties of 2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzo[de]isoquinoline-1,3-dione?
2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 301.30 g/mol, XLogP of 0.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 102145089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).