3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-hydroxypropanoic acid

C15H11NO5 — CID 66166093

IUPAC3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-hydroxypropanoic acid
SMILESO=C(O)C(O)CN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C15H11NO5/c17-11(15(20)21)7-16-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(16)19/h1-6,11,17H,7H2,(H,20,21)
InChIKeyFOFYLMWLZBGOJE-UHFFFAOYSA-N
MW285.25 g/mol
LogP0.88
Rot. Bonds3

About 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-hydroxypropanoic acid

3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-hydroxypropanoic acid (PubChem CID 66166093) has the molecular formula C15H11NO5 and a molecular weight of 285.25 g/mol. Its IUPAC name is 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-hydroxypropanoic acid
PubChem CID66166093
Molecular FormulaC15H11NO5
Molecular Weight285.25 g/mol
Exact Mass285.06
IUPAC Name3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-hydroxypropanoic acid
SMILESO=C(O)C(O)CN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C15H11NO5/c17-11(15(20)21)7-16-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(16)19/h1-6,11,17H,7H2,(H,20,21)
InChIKeyFOFYLMWLZBGOJE-UHFFFAOYSA-N
XLogP0.88
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropanoic acid
CID 67719573
2-(3-hydroxybutyl)benzo[de]isoquinoline-1,3-dione
CID 53348109
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[(2R)-2-hydroxy-2-phenylethyl]acetamide
CID 7164190
3-(1,3-dioxoisoindol-2-yl)-2-naphthalen-1-ylpropanoic acid
CID 10831354
5-[hydroxy(oxido)amino]-2-(2-hydroxypropyl)benzo[de]isoquinoline-1,3-dione
CID 21140514
2-(4-aminobutyl)benzo[de]isoquinoline-1,3-dione
CID 11623143
3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylsulfanyl]propanoic acid
CID 21204234
2-(4-bromo-2-ethylhexyl)benzo[de]isoquinoline-1,3-dione
CID 174593701
sodium 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 23680122
(2S)-5-(1,3-dioxoisoindol-2-yl)-2-hydroxypentanoic acid
CID 22795885
gadolinium;2-hydroxybenzo[de]isoquinoline-1,3-dione
CID 174736073
3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]propanoic acid
CID 2853140

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-hydroxypropanoic acid?
The IUPAC name of 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-hydroxypropanoic acid (CID 66166093) is 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-hydroxypropanoic acid.
What is the SMILES notation for 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-hydroxypropanoic acid?
The canonical SMILES for 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-hydroxypropanoic acid is O=C(O)C(O)CN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-hydroxypropanoic acid?
The InChIKey is FOFYLMWLZBGOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO5/c17-11(15(20)21)7-16-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(16)19/h1-6,11,17H,7H2,(H,20,21).
What are the key properties of 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-hydroxypropanoic acid?
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-hydroxypropanoic acid has a molecular weight of 285.25 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-hydroxypropanoic acid is sourced from PubChem (CID 66166093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).