1,3-dioxo-2-phenylbenzo[de]isoquinoline-6-carboxylic acid

C19H11NO4 — CID 781894

IUPAC1,3-dioxo-2-phenylbenzo[de]isoquinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c3c(cccc13)C(=O)N(c1ccccc1)C2=O
InChIInChI=1S/C19H11NO4/c21-17-14-8-4-7-12-13(19(23)24)9-10-15(16(12)14)18(22)20(17)11-5-2-1-3-6-11/h1-10H,(H,23,24)
InChIKeyUWQUCUVQUVMORM-UHFFFAOYSA-N
MW317.30 g/mol
LogP3.34
Rot. Bonds2

About 1,3-dioxo-2-phenylbenzo[de]isoquinoline-6-carboxylic acid

1,3-dioxo-2-phenylbenzo[de]isoquinoline-6-carboxylic acid (PubChem CID 781894) has the molecular formula C19H11NO4 and a molecular weight of 317.30 g/mol. Its IUPAC name is 1,3-dioxo-2-phenylbenzo[de]isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name1,3-dioxo-2-phenylbenzo[de]isoquinoline-6-carboxylic acid
PubChem CID781894
Molecular FormulaC19H11NO4
Molecular Weight317.30 g/mol
Exact Mass317.07
IUPAC Name1,3-dioxo-2-phenylbenzo[de]isoquinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c3c(cccc13)C(=O)N(c1ccccc1)C2=O
InChIInChI=1S/C19H11NO4/c21-17-14-8-4-7-12-13(19(23)24)9-10-15(16(12)14)18(22)20(17)11-5-2-1-3-6-11/h1-10H,(H,23,24)
InChIKeyUWQUCUVQUVMORM-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

Bibr 1532
CID 9927531
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
Ono-AE2-227
CID 5311232
2-[3-(Naphthalen-2-yl)propanamido]benzoic acid
CID 11594881
Cay10583
CID 51529932
2-[[3-(2-Naphthalenyl)-1-oxobut-2-enyl]amino]benzoic acid
CID 53440640
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-1H-benz[de]isoquinolin-2(3H)-yl)benzoic acid
CID 745382
2-(2-Naphthamido)benzoic acid
CID 13707619

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-phenylbenzo[de]isoquinoline-6-carboxylic acid?
The IUPAC name of 1,3-dioxo-2-phenylbenzo[de]isoquinoline-6-carboxylic acid (CID 781894) is 1,3-dioxo-2-phenylbenzo[de]isoquinoline-6-carboxylic acid.
What is the SMILES notation for 1,3-dioxo-2-phenylbenzo[de]isoquinoline-6-carboxylic acid?
The canonical SMILES for 1,3-dioxo-2-phenylbenzo[de]isoquinoline-6-carboxylic acid is O=C(O)c1ccc2c3c(cccc13)C(=O)N(c1ccccc1)C2=O.
What is the InChIKey of 1,3-dioxo-2-phenylbenzo[de]isoquinoline-6-carboxylic acid?
The InChIKey is UWQUCUVQUVMORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11NO4/c21-17-14-8-4-7-12-13(19(23)24)9-10-15(16(12)14)18(22)20(17)11-5-2-1-3-6-11/h1-10H,(H,23,24).
What are the key properties of 1,3-dioxo-2-phenylbenzo[de]isoquinoline-6-carboxylic acid?
1,3-dioxo-2-phenylbenzo[de]isoquinoline-6-carboxylic 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 1,3-dioxo-2-phenylbenzo[de]isoquinoline-6-carboxylic acid is sourced from PubChem (CID 781894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).