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

C19H11NO4 — CID 745382

IUPAC3-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)c3cccc4cccc(c34)C2=O)c1
InChIInChI=1S/C19H11NO4/c21-17-14-8-2-4-11-5-3-9-15(16(11)14)18(22)20(17)13-7-1-6-12(10-13)19(23)24/h1-10H,(H,23,24)
InChIKeyYGIZOHPUZJDOSJ-UHFFFAOYSA-N
MW317.30 g/mol
LogP3.34
Rot. Bonds2

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

3-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid (PubChem CID 745382) has the molecular formula C19H11NO4 and a molecular weight of 317.30 g/mol. Its IUPAC name is 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid
PubChem CID745382
Molecular FormulaC19H11NO4
Molecular Weight317.30 g/mol
Exact Mass317.07
IUPAC Name3-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)c3cccc4cccc(c34)C2=O)c1
InChIInChI=1S/C19H11NO4/c21-17-14-8-2-4-11-5-3-9-15(16(11)14)18(22)20(17)13-7-1-6-12(10-13)19(23)24/h1-10H,(H,23,24)
InChIKeyYGIZOHPUZJDOSJ-UHFFFAOYSA-N
XLogP3.34
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 53.34
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

Naptalam
CID 8594
Benzoic acid, 2-[(diphenylamino)carbonyl]-
CID 231357
4-[(1-Naphthalenylamino)-oxomethyl]benzene-1,3-dicarboxylic acid
CID 307406
2-(1,3-Dioxo-1H,3H-benzo(DE)isoquinolin-2-YL)-benzoic acid
CID 690950
2-(naphthalen-1-yl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 690727
4-(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-benzoic acid
CID 716763
2-(4-Hydroxy-phenyl)-benzo[de]isoquinoline-1,3-dione
CID 745381
3-{[(1,3-dioxo-2-phenyl-2,3-dihydro-1H-isoindol-5-yl)carbonyl]amino}benzoic acid
CID 1217275
3-(5,8-Dinitro-1,3-dioxo-2-benzo[de]isoquinolinyl)benzoic acid
CID 1719457
3-[(3-Phenylbenzoyl)amino]benzoic acid
CID 57652677
2,4-Dimethyl-3-[(3-phenylnaphthalene-1-carbonyl)amino]benzoic acid
CID 118191081
3-[[3-[3-(Hydroxymethyl)phenyl]naphthalene-1-carbonyl]amino]-2,4-dimethylbenzoic acid
CID 118191104

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid?
The IUPAC name of 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid (CID 745382) is 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid.
What is the SMILES notation for 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid?
The canonical SMILES for 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid is O=C(O)c1cccc(N2C(=O)c3cccc4cccc(c34)C2=O)c1.
What is the InChIKey of 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid?
The InChIKey is YGIZOHPUZJDOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11NO4/c21-17-14-8-2-4-11-5-3-9-15(16(11)14)18(22)20(17)13-7-1-6-12(10-13)19(23)24/h1-10H,(H,23,24).
What are the key properties of 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid?
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid has a molecular weight of 317.30 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid is sourced from PubChem (CID 745382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).