2-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid

C15H9N3O8 — CID 3604979

IUPAC2-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid
SMILESCC(C(=O)O)N1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C1=O
InChIInChI=1S/C15H9N3O8/c1-6(15(21)22)16-13(19)10-4-8(17(23)24)2-7-3-9(18(25)26)5-11(12(7)10)14(16)20/h2-6H,1H3,(H,21,22)
InChIKeyZOJJLYPUPRRRRG-UHFFFAOYSA-N
MW359.25 g/mol
LogP1.73
Rot. Bonds4

About 2-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid

2-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid (PubChem CID 3604979) has the molecular formula C15H9N3O8 and a molecular weight of 359.25 g/mol. Its IUPAC name is 2-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid
PubChem CID3604979
Molecular FormulaC15H9N3O8
Molecular Weight359.25 g/mol
Exact Mass359.04
IUPAC Name2-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid
SMILESCC(C(=O)O)N1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C1=O
InChIInChI=1S/C15H9N3O8/c1-6(15(21)22)16-13(19)10-4-8(17(23)24)2-7-3-9(18(25)26)5-11(12(7)10)14(16)20/h2-6H,1H3,(H,21,22)
InChIKeyZOJJLYPUPRRRRG-UHFFFAOYSA-N
XLogP1.73
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S)-3,3-dimethyl-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid
CID 139247299
sodium 2-(5-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 24940940
2-(4-acetylphenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione
CID 4668019
4-bromo-N-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzamide
CID 3440284
2-(5-nitroindol-1-yl)propanoic acid
CID 60756249
2-[1-[2-(2-aminopropylamino)ethylamino]propan-2-yl]-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 54487445
5-amino-8-nitro-2-(2-piperidin-1-ylpropyl)benzo[de]isoquinoline-1,3-dione
CID 10571951
2-(2,4-dichlorophenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione
CID 4648631
2-(3,6-dinitrocarbazol-9-yl)propanoic acid
CID 54237838
(2S)-2,4-bis[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]butanoic acid
CID 71620049
5-nitro-2-[6-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-pyridinyl]benzo[de]isoquinoline-1,3-dione
CID 100820812
2-(6-nitroindol-1-yl)propanoic acid
CID 60765771

Frequently Asked Questions

What is the IUPAC name of 2-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid?
The IUPAC name of 2-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid (CID 3604979) is 2-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid.
What is the SMILES notation for 2-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid?
The canonical SMILES for 2-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid is CC(C(=O)O)N1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C1=O.
What is the InChIKey of 2-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid?
The InChIKey is ZOJJLYPUPRRRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O8/c1-6(15(21)22)16-13(19)10-4-8(17(23)24)2-7-3-9(18(25)26)5-11(12(7)10)14(16)20/h2-6H,1H3,(H,21,22).
What are the key properties of 2-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid?
2-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid has a molecular weight of 359.25 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid is sourced from PubChem (CID 3604979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).