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

C20H11NO6 — CID 101498654

IUPAC2-(1,3-dioxobenzo[de]isoquinolin-2-yl)terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(N2C(=O)c3cccc4cccc(c34)C2=O)c1
InChIInChI=1S/C20H11NO6/c22-17-13-5-1-3-10-4-2-6-14(16(10)13)18(23)21(17)15-9-11(19(24)25)7-8-12(15)20(26)27/h1-9H,(H,24,25)(H,26,27)
InChIKeyLPAHTJLURJAAJR-UHFFFAOYSA-N
MW361.31 g/mol
LogP3.04
Rot. Bonds3

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

2-(1,3-dioxobenzo[de]isoquinolin-2-yl)terephthalic acid (PubChem CID 101498654) has the molecular formula C20H11NO6 and a molecular weight of 361.31 g/mol. Its IUPAC name is 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)terephthalic acid.

Molecular Properties

Compound Name2-(1,3-dioxobenzo[de]isoquinolin-2-yl)terephthalic acid
PubChem CID101498654
Molecular FormulaC20H11NO6
Molecular Weight361.31 g/mol
Exact Mass361.06
IUPAC Name2-(1,3-dioxobenzo[de]isoquinolin-2-yl)terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(N2C(=O)c3cccc4cccc(c34)C2=O)c1
InChIInChI=1S/C20H11NO6/c22-17-13-5-1-3-10-4-2-6-14(16(10)13)18(23)21(17)15-9-11(19(24)25)7-8-12(15)20(26)27/h1-9H,(H,24,25)(H,26,27)
InChIKeyLPAHTJLURJAAJR-UHFFFAOYSA-N
XLogP3.04
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 53.04
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

4-hydroxy-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid
CID 71234740
3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoic acid
CID 60828530
3-[13-(5-carboxy-2-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-methylbenzoic acid
CID 4079543
2-(4-carboxyphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
CID 1102906
2-(1,3-dioxoisoindol-2-yl)-4-(4-methoxyphenyl)benzoic acid
CID 168518194
3-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-chlorobenzoic acid;ethane
CID 143425633
4-(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-carboxyphenolate
CID 54678235
2-[2-(morpholine-4-carbonyl)phenyl]benzo[de]isoquinoline-1,3-dione
CID 1099760
2-pyren-1-ylbenzo[de]isoquinoline-1,3-dione
CID 102336570
2-(2-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 746439
2-[2-chloro-4-[3-chloro-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]phenyl]benzo[de]isoquinoline-1,3-dione
CID 2845100
2-(2,3-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 761478

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)terephthalic acid?
The IUPAC name of 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)terephthalic acid (CID 101498654) is 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)terephthalic acid.
What is the SMILES notation for 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)terephthalic acid?
The canonical SMILES for 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)terephthalic acid is O=C(O)c1ccc(C(=O)O)c(N2C(=O)c3cccc4cccc(c34)C2=O)c1.
What is the InChIKey of 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)terephthalic acid?
The InChIKey is LPAHTJLURJAAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11NO6/c22-17-13-5-1-3-10-4-2-6-14(16(10)13)18(23)21(17)15-9-11(19(24)25)7-8-12(15)20(26)27/h1-9H,(H,24,25)(H,26,27).
What are the key properties of 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)terephthalic acid?
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)terephthalic acid has a molecular weight of 361.31 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)terephthalic acid is sourced from PubChem (CID 101498654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).