3-(5,8-Dinitro-1,3-dioxo-2-benzo[de]isoquinolinyl)benzoic acid

C19H9N3O8 — CID 1719457

IUPAC3-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid
SMILESC1=CC(=CC(=C1)N2C(=O)C3=CC(=CC4=CC(=CC(=C43)C2=O)[N+](=O)[O-])[N+](=O)[O-])C(=O)O
InChIInChI=1S/C19H9N3O8/c23-17-14-7-12(21(27)28)5-10-6-13(22(29)30)8-15(16(10)14)18(24)20(17)11-3-1-2-9(4-11)19(25)26/h1-8H,(H,25,26)
InChIKeyNIPZTHWSGKAQER-UHFFFAOYSA-N
MW407.30 g/mol
LogP2.90
Rot. Bonds2

About 3-(5,8-Dinitro-1,3-dioxo-2-benzo[de]isoquinolinyl)benzoic acid

3-(5,8-Dinitro-1,3-dioxo-2-benzo[de]isoquinolinyl)benzoic acid (PubChem CID 1719457) has the molecular formula C19H9N3O8 and a molecular weight of 407.30 g/mol. Its IUPAC name is 3-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(5,8-Dinitro-1,3-dioxo-2-benzo[de]isoquinolinyl)benzoic acid
PubChem CID1719457
Molecular FormulaC19H9N3O8
Molecular Weight407.30 g/mol
Exact Mass407.04
IUPAC Name3-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid
SMILESC1=CC(=CC(=C1)N2C(=O)C3=CC(=CC4=CC(=CC(=C43)C2=O)[N+](=O)[O-])[N+](=O)[O-])C(=O)O
InChIInChI=1S/C19H9N3O8/c23-17-14-7-12(21(27)28)5-10-6-13(22(29)30)8-15(16(10)14)18(24)20(17)11-3-1-2-9(4-11)19(25)26/h1-8H,(H,25,26)
InChIKeyNIPZTHWSGKAQER-UHFFFAOYSA-N
XLogP2.90
TPSA166.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity744

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-(1,3-Dioxo-1H,3H-benzo(DE)isoquinolin-2-YL)-benzoic acid
CID 690950
N-Naphthalen-2-yl-3-nitro-phthalamic acid
CID 746592
4-(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-benzoic acid
CID 716763
3-(1,3-Dioxo-1H-benz[de]isoquinolin-2(3H)-yl)benzoic acid
CID 745382
4-[[4-[4-[(4-Nitrobenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-carboxylic acid
CID 129275748
3,3'-(1,3,6,8-Tetraoxo-1,3,6,8-tetrahydrobenzo[lmn][3,8]phenanthroline-2,7-diyl)dibenzoic acid
CID 1097040
1,3-Dioxo-2-phenylbenzo[de]isoquinoline-6-carboxylic acid
CID 781894
2-(4-hydroxy-2-methylphenyl)-5-nitro-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 825591
2-(4-Carboxyphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
CID 1102906
2-(2-hydroxyphenyl)-5-nitro-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 3100156
3-[(3E)-3-(4-nitrobenzylidene)-2-oxo-5-phenyl-2,3-dihydro-1H-pyrrol-1-yl]benzoic acid
CID 16194499
4-((6-Nitro-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)methyl)benzoic acid
CID 2924867

Frequently Asked Questions

What is the IUPAC name of 3-(5,8-Dinitro-1,3-dioxo-2-benzo[de]isoquinolinyl)benzoic acid?
The IUPAC name of 3-(5,8-Dinitro-1,3-dioxo-2-benzo[de]isoquinolinyl)benzoic acid (CID 1719457) is 3-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid.
What is the SMILES notation for 3-(5,8-Dinitro-1,3-dioxo-2-benzo[de]isoquinolinyl)benzoic acid?
The canonical SMILES for 3-(5,8-Dinitro-1,3-dioxo-2-benzo[de]isoquinolinyl)benzoic acid is C1=CC(=CC(=C1)N2C(=O)C3=CC(=CC4=CC(=CC(=C43)C2=O)[N+](=O)[O-])[N+](=O)[O-])C(=O)O.
What is the InChIKey of 3-(5,8-Dinitro-1,3-dioxo-2-benzo[de]isoquinolinyl)benzoic acid?
The InChIKey is NIPZTHWSGKAQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9N3O8/c23-17-14-7-12(21(27)28)5-10-6-13(22(29)30)8-15(16(10)14)18(24)20(17)11-3-1-2-9(4-11)19(25)26/h1-8H,(H,25,26).
What are the key properties of 3-(5,8-Dinitro-1,3-dioxo-2-benzo[de]isoquinolinyl)benzoic acid?
3-(5,8-Dinitro-1,3-dioxo-2-benzo[de]isoquinolinyl)benzoic acid has a molecular weight of 407.30 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,8-Dinitro-1,3-dioxo-2-benzo[de]isoquinolinyl)benzoic acid is sourced from PubChem (CID 1719457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).